2-[(4-Chloro-phen-yl)imino]-1,2-di-phenyl-ethanone.
Ziani, Nouara; Ouarda, Brihi; Kadri, Soumia; Jeanneau, Erwann; Warad, Ismail; Djedouani, Amel; IUCrData 8 (2023) x230065–; doi:10.1107/S2414314623000652

data_1569782
_publ_section_title
;
 2-[(4-Chloro-phen-yl)imino]-1,2-di-phenyl-ethanone.
;
_journal_coeditor_code           HB4414
_journal_issue                   'Pt 1'
_journal_name_full               IUCrData
_journal_page_first              x230065
_journal_paper_doi               10.1107/S2414314623000652
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C20 H14 Cl N O'
_chemical_formula_moiety         'C20 H14 Cl N O'
_chemical_formula_sum            'C20 H15 Cl N O'
_chemical_formula_weight         320.78
_chemical_name_systematic
;
2-[(4-Chlorophenyl)imino]-1,2-diphenylethanone
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.592(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0982(12)
_cell_length_b                   8.2447(11)
_cell_length_c                   19.365(3)
_cell_measurement_reflns_used    3987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0580
_cell_measurement_theta_min      4.3190
_cell_volume                     1594.2(4)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13558
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.845
_diffrn_reflns_theta_min         2.690
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            'clear pinkish yellow'
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.584
_refine_ls_extinction_coef       0.0115(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+1.2547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                2805
_reflns_number_total             4026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4414.cif
_cod_data_source_block           I
_cod_database_code               1569782
_shelx_hkl_checksum              60709
_shelx_res_checksum              46191