# 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. 
# 
#######################################################################

data_BBAM_486_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2515509'
loop_
_audit_author_name
_audit_author_address
'Biswadip Banerji'
;CSIR IICB
India
;
_audit_update_record             
;
2025-12-12 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2025-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_name_systematic        bbam-486
_chemical_formula_moiety         'C17 H19 N O4'
_chemical_formula_sum            'C17 H19 N O4'
_chemical_formula_weight         301.345
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03233 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.6663(7)
_cell_length_b                   9.3358(7)
_cell_length_c                   11.2322(9)
_cell_angle_alpha                114.105(2)
_cell_angle_beta                 95.762(2)
_cell_angle_gamma                108.060(2)
_cell_volume                     761.19(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9116
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      4.47
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1095 before and 0.0579 after correction.
The Ratio of minimum to maximum transmission is 0.8646.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       needle
_exptl_crystal_F_000             321.137
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method methanol
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.9722
_diffrn_reflns_Laue_measured_fraction_max 0.9713
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21145
_diffrn_reflns_point_group_measured_fraction_full 0.9722
_diffrn_reflns_point_group_measured_fraction_max 0.9713
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.19
_diffrn_reflns_theta_min         4.47
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9722
_diffrn_measured_fraction_theta_max 0.9713
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              9
_reflns_limit_k_min              -11
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2691
_reflns_number_total             2708
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.3186
_refine_diff_density_min         -0.2544
_refine_diff_density_rms         0.0598
_refine_ls_d_res_high            0.8303
_refine_ls_d_res_low             9.8957
_refine_ls_extinction_coef       0.040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0534
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    31
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2708
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.0534
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0807P)²+0.2510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1276
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00H(H00H)
2.b Secondary CH2 refined with riding coordinates:
 C00C(H00c,H00d), C00I(H00i,H00j), C00J(H00k,H00l), C00L(H00p,H00q), C00M(H00r,
 H00s)
2.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00e), C00G(H00G), C00E(H00f)
2.d Idealised Me refined as rotating group:
 C00K(H00m,H00n,H00o)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
O001 O 0.83946(11) 0.73402(12) 0.78981(9) 0.0253(3) Uani 1.000000 .
O002 O 0.63203(11) 0.90116(11) 0.99013(9) 0.0259(3) Uani 1.000000 .
O003 O 0.34053(12) 0.41716(11) 0.59097(9) 0.0268(3) Uani 1.000000 .
O004 O 0.87866(12) 0.96891(13) 0.76585(11) 0.0328(3) Uani 1.000000 .
N005 N 0.50959(13) 0.67775(13) 0.77358(10) 0.0207(3) Uani 1.000000 .
C006 C 0.40997(15) 0.63288(16) 0.94340(13) 0.0209(3) Uani 1.000000 .
C007 C 0.53153(15) 0.75844(16) 0.91378(12) 0.0207(3) Uani 1.000000 .
C008 C 0.32241(15) 0.48610(16) 0.82206(13) 0.0208(3) Uani 1.000000 .
C009 C 0.38477(15) 0.51332(16) 0.71127(13) 0.0209(3) Uani 1.000000 .
C00A C 0.59602(16) 0.76067(16) 0.69994(12) 0.0217(3) Uani 1.000000 .
C00B C 0.38086(17) 0.64387(17) 1.06494(13) 0.0237(3) Uani 1.000000 .
C00C C 0.53144(17) 0.89311(16) 0.69458(13) 0.0246(3) Uani 1.000000 .
C00D C 0.25903(17) 0.50176(17) 1.06077(14) 0.0259(3) Uani 1.000000 .
C00E C 0.20190(16) 0.34437(16) 0.81688(13) 0.0231(3) Uani 1.000000 .
C00F C 0.78652(16) 0.83667(16) 0.75719(13) 0.0233(3) Uani 1.000000 .
C00G C 0.17122(17) 0.35462(17) 0.93893(14) 0.0259(3) Uani 1.000000 .
C00H C 0.34761(17) 0.81759(16) 0.61640(13) 0.0241(3) Uani 1.000000 .
C00I C 0.28041(18) 0.95314(17) 0.62127(14) 0.0275(3) Uani 1.000000 .
C00J C 0.30847(18) 0.70219(19) 0.46465(14) 0.0318(4) Uani 1.000000 .
C00K C 1.02033(17) 0.7934(2) 0.83847(16) 0.0314(4) Uani 1.000000 .
C00L C 0.12302(19) 0.85933(19) 0.50067(15) 0.0322(4) Uani 1.000000 .
C00M C 0.1322(2) 0.6887(2) 0.40932(17) 0.0468(5) Uani 1.000000 .
H00B H 0.44124(17) 0.74394(17) 1.14787(13) 0.0284(4) Uiso 1.000000 R
H00e H 0.23544(17) 0.50529(17) 1.14249(14) 0.0311(4) Uiso 1.000000 R
H00G H 0.08908(17) 0.25978(17) 0.93919(14) 0.0311(4) Uiso 1.000000 R
H00f H 0.14260(16) 0.24435(16) 0.73369(13) 0.0277(4) Uiso 1.000000 R
H00A H 0.57024(16) 0.67074(16) 0.60478(12) 0.0260(4) Uiso 1.000000 R
H00c H 0.54514(17) 0.97779(16) 0.78805(13) 0.0295(4) Uiso 1.000000 R
H00d H 0.60113(17) 0.95367(16) 0.65201(13) 0.0295(4) Uiso 1.000000 R
H00H H 0.27881(17) 0.75093(16) 0.65660(13) 0.0290(4) Uiso 1.000000 R
H00i H 0.25056(18) 1.00367(17) 0.70749(14) 0.0330(4) Uiso 1.000000 R
H00j H 0.36575(18) 1.04494(17) 0.61264(14) 0.0330(4) Uiso 1.000000 R
H00k H 0.39133(18) 0.75353(19) 0.42431(14) 0.0382(4) Uiso 1.000000 R
H00l H 0.30824(18) 0.58900(19) 0.44635(14) 0.0382(4) Uiso 1.000000 R
H00m H 1.07420(19) 0.8131(14) 0.7709(5) 0.0472(5) Uiso 1.000000 GR
H00n H 1.0610(3) 0.8999(8) 0.9232(6) 0.0472(5) Uiso 1.000000 GR
H00o H 1.04797(19) 0.7074(7) 0.8542(11) 0.0472(5) Uiso 1.000000 GR
H00p H 0.01938(19) 0.84063(19) 0.53223(15) 0.0386(4) Uiso 1.000000 R
H00q H 0.12338(19) 0.92624(19) 0.45128(15) 0.0386(4) Uiso 1.000000 R
H00r H 0.1158(2) 0.6689(2) 0.31454(17) 0.0562(6) Uiso 1.000000 R
H00s H 0.0445(2) 0.5938(2) 0.41271(17) 0.0562(6) Uiso 1.000000 R


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
O001 C00F 1.3374(17) . ?
O001 C00K 1.4508(16) . ?
O002 C007 1.2110(15) . ?
O003 C009 1.2126(16) . ?
O004 C00F 1.2026(16) . ?
N005 C007 1.4020(16) . ?
N005 C009 1.3991(16) . ?
N005 C00A 1.4603(16) . ?
C006 C007 1.4892(17) . ?
C006 C008 1.3904(18) . ?
C006 C00B 1.3816(18) . ?
C008 C009 1.4877(18) . ?
C008 C00E 1.3832(18) . ?
C00A C00C 1.5260(18) . ?
C00A C00F 1.5266(17) . ?
C00A H00A 1.0000 . ?
C00B C00D 1.3957(19) . ?
C00B H00B 0.9500 . ?
C00C C00H 1.5242(18) . ?
C00C H00c 0.9900 . ?
C00C H00d 0.9900 . ?
C00D C00G 1.3950(19) . ?
C00D H00e 0.9500 . ?
C00E C00G 1.3932(19) . ?
C00E H00f 0.9500 . ?
C00G H00G 0.9500 . ?
C00H C00I 1.5331(18) . ?
C00H C00J 1.5292(18) . ?
C00H H00H 1.0000 . ?
C00I C00L 1.5434(19) . ?
C00I H00i 0.9900 . ?
C00I H00j 0.9900 . ?
C00J C00M 1.537(2) . ?
C00J H00k 0.9900 . ?
C00J H00l 0.9900 . ?
C00K H00m 0.9800 . ?
C00K H00n 0.9800 . ?
C00K H00o 0.9800 . ?
C00L C00M 1.535(2) . ?
C00L H00p 0.9900 . ?
C00L H00q 0.9900 . ?
C00M H00r 0.9900 . ?
C00M H00s 0.9900 . ?

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
C00K O001 C00F 115.09(10) . . ?
C009 N005 C007 111.98(10) . . ?
C00A N005 C007 123.96(10) . . ?
C00A N005 C009 123.85(10) . . ?
C008 C006 C007 108.12(11) . . ?
C00B C006 C007 130.42(12) . . ?
C00B C006 C008 121.45(12) . . ?
N005 C007 O002 124.56(12) . . ?
C006 C007 O002 129.67(12) . . ?
C006 C007 N005 105.77(10) . . ?
C009 C008 C006 108.35(11) . . ?
C00E C008 C006 121.80(12) . . ?
C00E C008 C009 129.83(12) . . ?
N005 C009 O003 125.19(12) . . ?
C008 C009 O003 129.03(12) . . ?
C008 C009 N005 105.78(10) . . ?
C00C C00A N005 111.86(10) . . ?
C00F C00A N005 111.53(10) . . ?
C00F C00A C00C 111.57(10) . . ?
H00A C00A N005 107.19(6) . . ?
H00A C00A C00C 107.19(7) . . ?
H00A C00A C00F 107.19(7) . . ?
C00D C00B C006 117.20(12) . . ?
H00B C00B C006 121.40(7) . . ?
H00B C00B C00D 121.40(8) . . ?
C00H C00C C00A 113.52(11) . . ?
H00c C00C C00A 108.86(7) . . ?
H00c C00C C00H 108.86(7) . . ?
H00d C00C C00A 108.86(7) . . ?
H00d C00C C00H 108.86(7) . . ?
H00d C00C H00c 107.7 . . ?
C00G C00D C00B 121.28(12) . . ?
H00e C00D C00B 119.36(8) . . ?
H00e C00D C00G 119.36(8) . . ?
C00G C00E C008 117.12(12) . . ?
H00f C00E C008 121.44(8) . . ?
H00f C00E C00G 121.44(7) . . ?
O004 C00F O001 124.02(12) . . ?
C00A C00F O001 111.79(11) . . ?
C00A C00F O004 124.10(12) . . ?
C00E C00G C00D 121.14(12) . . ?
H00G C00G C00D 119.43(8) . . ?
H00G C00G C00E 119.43(7) . . ?
C00I C00H C00C 112.98(11) . . ?
C00J C00H C00C 115.70(11) . . ?
C00J C00H C00I 102.65(11) . . ?
H00H C00H C00C 108.40(7) . . ?
H00H C00H C00I 108.40(7) . . ?
H00H C00H C00J 108.40(8) . . ?
C00L C00I C00H 105.62(11) . . ?
H00i C00I C00H 110.62(7) . . ?
H00i C00I C00L 110.62(8) . . ?
H00j C00I C00H 110.62(7) . . ?
H00j C00I C00L 110.62(8) . . ?
H00j C00I H00i 108.7 . . ?
C00M C00J C00H 103.43(11) . . ?
H00k C00J C00H 111.07(8) . . ?
H00k C00J C00M 111.07(10) . . ?
H00l C00J C00H 111.07(7) . . ?
H00l C00J C00M 111.07(9) . . ?
H00l C00J H00k 109.0 . . ?
H00m C00K O001 109.5 . . ?
H00n C00K O001 109.5 . . ?
H00n C00K H00m 109.5 . . ?
H00o C00K O001 109.5 . . ?
H00o C00K H00m 109.5 . . ?
H00o C00K H00n 109.5 . . ?
C00M C00L C00I 105.84(12) . . ?
H00p C00L C00I 110.57(8) . . ?
H00p C00L C00M 110.57(10) . . ?
H00q C00L C00I 110.57(8) . . ?
H00q C00L C00M 110.57(10) . . ?
H00q C00L H00p 108.7 . . ?
C00L C00M C00J 105.83(13) . . ?
H00r C00M C00J 110.57(9) . . ?
H00r C00M C00L 110.57(9) . . ?
H00s C00M C00J 110.57(10) . . ?
H00s C00M C00L 110.57(10) . . ?
H00s C00M H00r 108.7 . . ?

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
O001 C00F C00A N005 40.44(11) . . . . ?
O001 C00F C00A C00C 166.34(11) . . . . ?
O002 C007 N005 C009 179.93(13) . . . . ?
O002 C007 N005 C00A -5.13(16) . . . . ?
O002 C007 C006 C008 -179.63(15) . . . . ?
O002 C007 C006 C00B -1.14(18) . . . . ?
O003 C009 N005 C007 179.42(13) . . . . ?
O003 C009 N005 C00A 4.49(16) . . . . ?
O003 C009 C008 C006 -179.54(15) . . . . ?
O003 C009 C008 C00E 1.61(17) . . . . ?
O004 C00F O001 C00K 0.28(16) . . . . ?
O004 C00F C00A N005 -142.90(13) . . . . ?
O004 C00F C00A C00C -17.01(15) . . . . ?
N005 C007 C006 C008 -0.16(11) . . . . ?
N005 C007 C006 C00B 178.33(10) . . . . ?
N005 C009 C008 C006 0.40(11) . . . . ?
N005 C009 C008 C00E -178.46(10) . . . . ?
N005 C00A C00C C00H -64.21(11) . . . . ?
C006 C007 N005 C009 0.43(11) . . . . ?
C006 C007 N005 C00A 175.36(9) . . . . ?
C006 C008 C00E C00G 0.11(14) . . . . ?
C006 C00B C00D C00G 0.36(15) . . . . ?
C007 N005 C009 C008 -0.52(11) . . . . ?
C007 N005 C00A C00C -70.64(12) . . . . ?
C007 N005 C00A C00F 55.09(13) . . . . ?
C007 C006 C008 C009 -0.15(11) . . . . ?
C007 C006 C008 C00E 178.82(10) . . . . ?
C007 C006 C00B C00D -178.71(14) . . . . ?
C008 C006 C00B C00D -0.40(14) . . . . ?
C008 C009 N005 C00A -175.46(9) . . . . ?
C008 C00E C00G C00D -0.15(14) . . . . ?
C009 N005 C00A C00C 103.70(12) . . . . ?
C009 N005 C00A C00F -130.57(12) . . . . ?
C009 C008 C006 C00B -178.80(10) . . . . ?
C009 C008 C00E C00G 178.84(14) . . . . ?
C00A C00C C00H C00I 175.44(11) . . . . ?
C00A C00C C00H C00J -66.65(12) . . . . ?
C00A C00F O001 C00K 176.94(11) . . . . ?
C00B C006 C008 C00E 0.17(15) . . . . ?
C00B C00D C00G C00E -0.09(16) . . . . ?
C00C C00H C00I C00L 160.09(12) . . . . ?
C00C C00H C00J C00M -164.46(14) . . . . ?
C00F C00A C00C C00H 170.08(10) . . . . ?
C00H C00I C00L C00M -15.17(13) . . . . ?
C00H C00J C00M C00L 31.93(13) . . . . ?
C00I C00H C00J C00M -40.95(13) . . . . ?
C00I C00L C00M C00J -10.31(13) . . . . ?
C00J C00H C00I C00L 34.79(12) . . . . ?


_olex2_submission_original_sample_id bbam-486
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_name_common            
'methyl 3-cyclopentyl-2-(1,3-dioxoisoindolin-2-yl)propanoate'
