# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_jrg251125a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2482602'
loop_
_audit_author_name
_audit_author_address
'Jyotirmayee Dash'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2026-01-16 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_audit_creation_date             2026-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 N O S'
_chemical_formula_sum            'C18 H15 N O S'
_chemical_formula_weight         293.37
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.52230(10)
_cell_length_b                   8.7061(3)
_cell_length_c                   29.2709(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1407.28(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    159.91
_cell_measurement_theta_max      33.77
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.4559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1493 before and 0.0960 after correction.
The Ratio of minimum to maximum transmission is 0.6105.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_preparation       'SLOW EVAPORATION FROM DICHLOROMETHANE'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            19513
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.747
_diffrn_reflns_theta_min         2.722
_diffrn_ambient_temperature      159.91
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.800
_reflns_number_gt                4625
_reflns_number_total             5240
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker D8 venture'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 1721 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         5240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+0.2732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1102
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C00A(H00A), C00B(H00B), C00C(H00C), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J)
1.b Idealised Me refined as rotating group:
 C00K(H00D,H00E,H00K), C00L(H00L,H00M,H00N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.74789(8) 0.30855(5) 0.56249(2) 0.02358(11) Uani 1 1 d . . . . .
O002 O 0.6045(3) 0.72126(17) 0.36945(4) 0.0265(3) Uani 1 1 d . . . . .
N003 N 0.6386(3) 0.21324(19) 0.65334(5) 0.0238(3) Uani 1 1 d . . . . .
C004 C 0.4035(3) 0.3931(2) 0.61778(6) 0.0224(3) Uani 1 1 d . . . . .
C005 C 0.3080(3) 0.3694(2) 0.66315(6) 0.0225(3) Uani 1 1 d . . . . .
C006 C 0.1127(4) 0.4299(2) 0.68807(7) 0.0258(4) Uani 1 1 d . . . . .
H006 H 0.008641 0.504479 0.674795 0.031 Uiso 1 1 calc R U . . .
C007 C 0.6021(3) 0.6500(2) 0.41129(6) 0.0216(3) Uani 1 1 d . . . . .
C008 C 0.4597(3) 0.2569(2) 0.68396(6) 0.0228(3) Uani 1 1 d . . . . .
C009 C 0.6016(3) 0.2970(2) 0.61428(6) 0.0223(3) Uani 1 1 d . . . . .
C00A C 0.7748(4) 0.5457(2) 0.42641(6) 0.0267(4) Uani 1 1 d . . . . .
H00A H 0.908033 0.519583 0.407391 0.032 Uiso 1 1 calc R U . . .
C00B C 0.4062(3) 0.6868(2) 0.43952(6) 0.0236(3) Uani 1 1 d . . . . .
H00B H 0.287442 0.757875 0.429339 0.028 Uiso 1 1 calc R U . . .
C00C C 0.3649(3) 0.4782(2) 0.57682(6) 0.0223(3) Uani 1 1 d . . . . .
H00C H 0.235595 0.548880 0.572705 0.027 Uiso 1 1 calc R U . . .
C00D C 0.5577(3) 0.5142(2) 0.49819(6) 0.0206(3) Uani 1 1 d . . . . .
C00E C 0.5346(3) 0.4469(2) 0.54412(6) 0.0210(3) Uani 1 1 d . . . . .
C00F C 0.7522(4) 0.4795(2) 0.46950(6) 0.0260(3) Uani 1 1 d . . . . .
H00F H 0.872058 0.409017 0.479637 0.031 Uiso 1 1 calc R U . . .
C00G C 0.3846(3) 0.6200(2) 0.48229(6) 0.0235(3) Uani 1 1 d . . . . .
H00G H 0.250826 0.645988 0.501164 0.028 Uiso 1 1 calc R U . . .
C00H C 0.0743(4) 0.3790(2) 0.73235(7) 0.0283(4) Uani 1 1 d . . . . .
H00H H -0.057047 0.419742 0.749456 0.034 Uiso 1 1 calc R U . . .
C00I C 0.4193(4) 0.2049(2) 0.72848(6) 0.0266(4) Uani 1 1 d . . . . .
H00I H 0.520066 0.128924 0.741953 0.032 Uiso 1 1 calc R U . . .
C00J C 0.2256(4) 0.2686(2) 0.75237(6) 0.0293(4) Uani 1 1 d . . . . .
H00J H 0.195410 0.236598 0.782868 0.035 Uiso 1 1 calc R U . . .
C00K C 0.8259(4) 0.0991(2) 0.66066(7) 0.0273(4) Uani 1 1 d . . . . .
H00D H 0.886327 0.107065 0.692048 0.041 Uiso 1 1 calc R U . . .
H00E H 0.959235 0.116881 0.639214 0.041 Uiso 1 1 calc R U . . .
H00K H 0.758579 -0.003660 0.655665 0.041 Uiso 1 1 calc R U . . .
C00L C 0.8114(4) 0.6953(3) 0.34128(7) 0.0314(4) Uani 1 1 d . . . . .
H00L H 0.797355 0.756392 0.313292 0.047 Uiso 1 1 calc R U . . .
H00M H 0.820887 0.586049 0.333354 0.047 Uiso 1 1 calc R U . . .
H00N H 0.958118 0.725455 0.357841 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C009 1.7205(18) . ?
S001 C00E 1.7684(18) . ?
O002 C007 1.373(2) . ?
O002 C00L 1.427(2) . ?
N003 C008 1.387(2) . ?
N003 C009 1.371(2) . ?
N003 C00K 1.450(2) . ?
C004 C005 1.444(2) . ?
C004 C009 1.381(3) . ?
C004 C00C 1.426(3) . ?
C005 C006 1.405(3) . ?
C005 C008 1.426(3) . ?
C006 H006 0.9500 . ?
C006 C00H 1.386(3) . ?
C007 C00A 1.390(3) . ?
C007 C00B 1.398(2) . ?
C008 C00I 1.398(3) . ?
C00A H00A 0.9500 . ?
C00A C00F 1.392(3) . ?
C00B H00B 0.9500 . ?
C00B C00G 1.385(2) . ?
C00C H00C 0.9500 . ?
C00C C00E 1.367(2) . ?
C00D C00E 1.472(2) . ?
C00D C00F 1.397(2) . ?
C00D C00G 1.406(3) . ?
C00F H00F 0.9500 . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00H C00J 1.402(3) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.393(3) . ?
C00J H00J 0.9500 . ?
C00K H00D 0.9800 . ?
C00K H00E 0.9800 . ?
C00K H00K 0.9800 . ?
C00L H00L 0.9800 . ?
C00L H00M 0.9800 . ?
C00L H00N 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C009 S001 C00E 89.72(9) . . ?
C007 O002 C00L 116.86(16) . . ?
C008 N003 C00K 126.89(16) . . ?
C009 N003 C008 106.68(15) . . ?
C009 N003 C00K 126.42(15) . . ?
C009 C004 C005 105.75(16) . . ?
C009 C004 C00C 111.78(16) . . ?
C00C C004 C005 142.47(18) . . ?
C006 C005 C004 134.81(18) . . ?
C006 C005 C008 119.16(17) . . ?
C008 C005 C004 106.03(16) . . ?
C005 C006 H006 120.6 . . ?
C00H C006 C005 118.89(19) . . ?
C00H C006 H006 120.6 . . ?
O002 C007 C00A 124.93(16) . . ?
O002 C007 C00B 115.57(16) . . ?
C00A C007 C00B 119.50(16) . . ?
N003 C008 C005 109.32(16) . . ?
N003 C008 C00I 128.88(18) . . ?
C00I C008 C005 121.80(18) . . ?
N003 C009 S001 134.10(14) . . ?
N003 C009 C004 112.21(16) . . ?
C004 C009 S001 113.69(13) . . ?
C007 C00A H00A 120.1 . . ?
C007 C00A C00F 119.83(17) . . ?
C00F C00A H00A 120.1 . . ?
C007 C00B H00B 119.8 . . ?
C00G C00B C007 120.30(17) . . ?
C00G C00B H00B 119.8 . . ?
C004 C00C H00C 123.8 . . ?
C00E C00C C004 112.48(17) . . ?
C00E C00C H00C 123.8 . . ?
C00F C00D C00E 121.98(17) . . ?
C00F C00D C00G 117.73(16) . . ?
C00G C00D C00E 120.27(16) . . ?
C00C C00E S001 112.32(14) . . ?
C00C C00E C00D 128.27(17) . . ?
C00D C00E S001 119.41(13) . . ?
C00A C00F C00D 121.62(18) . . ?
C00A C00F H00F 119.2 . . ?
C00D C00F H00F 119.2 . . ?
C00B C00G C00D 121.02(17) . . ?
C00B C00G H00G 119.5 . . ?
C00D C00G H00G 119.5 . . ?
C006 C00H H00H 119.4 . . ?
C006 C00H C00J 121.26(19) . . ?
C00J C00H H00H 119.4 . . ?
C008 C00I H00I 121.3 . . ?
C00J C00I C008 117.49(19) . . ?
C00J C00I H00I 121.3 . . ?
C00H C00J H00J 119.3 . . ?
C00I C00J C00H 121.39(18) . . ?
C00I C00J H00J 119.3 . . ?
N003 C00K H00D 109.5 . . ?
N003 C00K H00E 109.5 . . ?
N003 C00K H00K 109.5 . . ?
H00D C00K H00E 109.5 . . ?
H00D C00K H00K 109.5 . . ?
H00E C00K H00K 109.5 . . ?
O002 C00L H00L 109.5 . . ?
O002 C00L H00M 109.5 . . ?
O002 C00L H00N 109.5 . . ?
H00L C00L H00M 109.5 . . ?
H00L C00L H00N 109.5 . . ?
H00M C00L H00N 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O002 C007 C00A C00F -179.43(18) . . . . ?
O002 C007 C00B C00G 179.28(17) . . . . ?
N003 C008 C00I C00J 179.64(19) . . . . ?
C004 C005 C006 C00H -179.8(2) . . . . ?
C004 C005 C008 N003 -0.1(2) . . . . ?
C004 C005 C008 C00I -179.68(17) . . . . ?
C004 C00C C00E S001 0.7(2) . . . . ?
C004 C00C C00E C00D -178.53(17) . . . . ?
C005 C004 C009 S001 -179.16(13) . . . . ?
C005 C004 C009 N003 0.6(2) . . . . ?
C005 C004 C00C C00E 179.1(2) . . . . ?
C005 C006 C00H C00J -0.2(3) . . . . ?
C005 C008 C00I C00J -0.8(3) . . . . ?
C006 C005 C008 N003 179.75(17) . . . . ?
C006 C005 C008 C00I 0.1(3) . . . . ?
C006 C00H C00J C00I -0.5(3) . . . . ?
C007 C00A C00F C00D 0.6(3) . . . . ?
C007 C00B C00G C00D -0.1(3) . . . . ?
C008 N003 C009 S001 179.05(16) . . . . ?
C008 N003 C009 C004 -0.6(2) . . . . ?
C008 C005 C006 C00H 0.4(3) . . . . ?
C008 C00I C00J C00H 1.0(3) . . . . ?
C009 S001 C00E C00C -0.17(15) . . . . ?
C009 S001 C00E C00D 179.16(15) . . . . ?
C009 N003 C008 C005 0.4(2) . . . . ?
C009 N003 C008 C00I 179.99(19) . . . . ?
C009 C004 C005 C006 179.9(2) . . . . ?
C009 C004 C005 C008 -0.3(2) . . . . ?
C009 C004 C00C C00E -1.1(2) . . . . ?
C00A C007 C00B C00G 0.1(3) . . . . ?
C00B C007 C00A C00F -0.3(3) . . . . ?
C00C C004 C005 C006 -0.2(4) . . . . ?
C00C C004 C005 C008 179.5(2) . . . . ?
C00C C004 C009 S001 0.9(2) . . . . ?
C00C C004 C009 N003 -179.31(16) . . . . ?
C00E S001 C009 N003 179.9(2) . . . . ?
C00E S001 C009 C004 -0.45(15) . . . . ?
C00E C00D C00F C00A -178.88(18) . . . . ?
C00E C00D C00G C00B 178.67(17) . . . . ?
C00F C00D C00E S001 -4.2(2) . . . . ?
C00F C00D C00E C00C 175.05(19) . . . . ?
C00F C00D C00G C00B 0.3(3) . . . . ?
C00G C00D C00E S001 177.52(14) . . . . ?
C00G C00D C00E C00C -3.3(3) . . . . ?
C00G C00D C00F C00A -0.5(3) . . . . ?
C00K N003 C008 C005 -178.46(17) . . . . ?
C00K N003 C008 C00I 1.1(3) . . . . ?
C00K N003 C009 S001 -2.1(3) . . . . ?
C00K N003 C009 C004 178.24(17) . . . . ?
C00L O002 C007 C00A -5.5(3) . . . . ?
C00L O002 C007 C00B 175.32(17) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
