Crystal structure of <i>N</i>-[3-(benzo[<i>d</i>]thia-zol-2-yl)-6-bromo-2<i>H</i>-chromen-2-yl-idene]-4-methyl-benzenamine.
Abdallah, Amira E. M.; Elgemeie, Galal H.; Jones, Peter G.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 441–445; doi:10.1107/S2056989023002979

data_2022741
_publ_section_title
;
 Crystal structure of
 <i>N</i>-[3-(benzo[<i>d</i>]thia-zol-2-yl)-6-bromo-2<i>H</i>-chromen-2-yl-idene]-4-methyl-benzenamine.
;
_journal_coeditor_code           YZ2032
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              441
_journal_page_last               445
_journal_paper_doi               10.1107/S2056989023002979
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C23 H15 Br N2 O S'
_chemical_formula_moiety         'C23 H15 Br N2 O S'
_chemical_formula_sum            'C23 H15 Br N2 O S'
_chemical_formula_weight         447.34
_chemical_name_systematic
<i>N</i>-[3-(Benzo[<i>d</i>]thiazol-2-yl)-6-bromo-2<i>H</i>-chromen-2-ylidene]-4-methylbenzenamine
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                104.5034(16)
_cell_angle_beta                 90.2462(12)
_cell_angle_gamma                103.9961(14)
_cell_formula_units_Z            2
_cell_length_a                   7.34138(10)
_cell_length_b                   10.6720(2)
_cell_length_c                   12.9247(2)
_cell_measurement_reflns_used    55045
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.9980
_cell_measurement_theta_min      2.2740
_cell_volume                     948.97(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015a)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015a)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      100.00(17)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            126966
_diffrn_reflns_theta_full        40.500
_diffrn_reflns_theta_max         41.276
_diffrn_reflns_theta_min         2.036
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'yellow-orange dichroic'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.642
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         12477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+0.3775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                11717
_reflns_number_total             12477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2032sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022741.cif.'
_cod_database_code               2022741
_cod_database_fobs_code          2022741
_shelx_estimated_absorpt_t_min   0.657
_shelx_estimated_absorpt_t_max   0.770
_shelx_hkl_checksum              57874
_shelx_res_checksum              60320