# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1911305'
loop_
_audit_author_name
_audit_author_address
'Dr. Noor shahina Begum'
;bangalore university
India
;
_audit_update_record             
;
2019-04-20 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        2-phenylquinazolin
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H10 N2'
_chemical_formula_weight         206.24

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   18.604(5)
_cell_length_b                   5.0525(12)
_cell_length_c                   11.244(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1056.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5927
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      25.44

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15325
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.189
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2408
_reflns_number_gt                1946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+0.1235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 780 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.0(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2408
_refine_ls_number_parameters     145
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.31146(11) 0.1489(4) 0.07103(17) 0.0455(5) Uani 1 1 d . . . . .
C2 C 0.33462(14) 0.3262(5) 0.1469(2) 0.0454(5) Uani 1 1 d . . . . .
C3 C 0.22033(12) 0.0402(4) 0.2179(2) 0.0452(5) Uani 1 1 d . . . . .
C4 C 0.25355(13) -0.0010(4) 0.1063(2) 0.0424(5) Uani 1 1 d . . . . .
C5 C 0.39691(14) 0.4956(4) 0.1102(2) 0.0485(5) Uani 1 1 d . . . . .
C6 C 0.16890(14) -0.3442(5) 0.0643(3) 0.0530(6) Uani 1 1 d . . . . .
H6 H 0.151261 -0.474247 0.013615 0.064 Uiso 1 1 calc R U . . .
N2 N 0.30819(13) 0.3789(4) 0.25788(19) 0.0520(5) Uani 1 1 d . . . . .
C8 C 0.13525(13) -0.3040(5) 0.1747(3) 0.0529(7) Uani 1 1 d . . . . .
H8 H 0.095725 -0.406522 0.195729 0.063 Uiso 1 1 calc R U . . .
C9 C 0.47982(16) 0.8471(5) 0.1504(3) 0.0676(8) Uani 1 1 d . . . . .
H9 H 0.496575 0.977433 0.201800 0.081 Uiso 1 1 calc R U . . .
C10 C 0.22629(12) -0.1986(4) 0.0298(3) 0.0496(6) Uani 1 1 d . . . . .
H10 H 0.247630 -0.228567 -0.043760 0.060 Uiso 1 1 calc R U . . .
C11 C 0.16025(14) -0.1144(5) 0.2519(2) 0.0511(6) Uani 1 1 d . . . . .
H11 H 0.138141 -0.088132 0.325159 0.061 Uiso 1 1 calc R U . . .
C12 C 0.42954(14) 0.4616(5) -0.0001(3) 0.0589(7) Uani 1 1 d . . . . .
H12 H 0.412831 0.331063 -0.051418 0.071 Uiso 1 1 calc R U . . .
C13 C 0.51222(14) 0.8144(6) 0.0421(3) 0.0680(9) Uani 1 1 d . . . . .
H13 H 0.550775 0.921003 0.020315 0.082 Uiso 1 1 calc R U . . .
C14 C 0.42267(14) 0.6900(5) 0.1848(3) 0.0579(7) Uani 1 1 d . . . . .
H14 H 0.401455 0.715760 0.258840 0.069 Uiso 1 1 calc R U . . .
C15 C 0.25147(17) 0.2362(5) 0.2893(3) 0.0552(6) Uani 1 1 d . . . . .
H15 H 0.231088 0.268247 0.363480 0.066 Uiso 1 1 calc R U . . .
C16 C 0.48715(16) 0.6217(6) -0.0345(3) 0.0669(8) Uani 1 1 d . . . . .
H16 H 0.508493 0.598621 -0.108593 0.080 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
N1 C2 1.310(3) . ?
N1 C4 1.375(3) . ?
C2 N2 1.368(4) . ?
C2 C5 1.498(4) . ?
C3 C15 1.400(3) . ?
C3 C4 1.414(3) . ?
C3 C11 1.416(3) . ?
C4 C10 1.412(3) . ?
C5 C14 1.378(4) . ?
C5 C12 1.391(4) . ?
C6 C10 1.353(3) . ?
C6 C8 1.405(4) . ?
N2 C15 1.326(4) . ?
C8 C11 1.373(4) . ?
C9 C13 1.369(5) . ?
C9 C14 1.382(4) . ?
C12 C16 1.398(4) . ?
C13 C16 1.381(4) . ?

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
C2 N1 C4 116.6(2) . . ?
N1 C2 N2 127.5(2) . . ?
N1 C2 C5 117.8(2) . . ?
N2 C2 C5 114.7(2) . . ?
C15 C3 C4 115.6(2) . . ?
C15 C3 C11 124.2(2) . . ?
C4 C3 C11 120.2(2) . . ?
N1 C4 C10 119.7(2) . . ?
N1 C4 C3 121.1(2) . . ?
C10 C4 C3 119.2(2) . . ?
C14 C5 C12 118.6(2) . . ?
C14 C5 C2 120.6(2) . . ?
C12 C5 C2 120.8(2) . . ?
C10 C6 C8 121.8(3) . . ?
C15 N2 C2 115.1(2) . . ?
C11 C8 C6 120.5(2) . . ?
C13 C9 C14 121.2(3) . . ?
C6 C10 C4 119.5(3) . . ?
C8 C11 C3 118.8(3) . . ?
C5 C12 C16 120.7(3) . . ?
C9 C13 C16 119.4(3) . . ?
C5 C14 C9 120.4(3) . . ?
N2 C15 C3 124.1(2) . . ?
C13 C16 C12 119.6(3) . . ?

_refine_diff_density_max         0.231
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.028

