Crystal structure of (<i>Z</i>)-3-{3-(4-chlorophenyl)-2-[(4-chlorophenyl)imino]-2,3-dihydrothiazol-4-yl}-2<i>H</i>-chromen-2-one
Kayalvizhi, M.; Vasuki, G.; Kumar, R. Raj; Rao, V. Rajeswar; Acta Crystallographica Section E 70 (2014) o1268–o1269; doi:10.1107/S1600536814024775

data_2240218
_publ_section_title
;
 Crystal structure of
 (<i>Z</i>)-3-{3-(4-chlorophenyl)-2-[(4-chlorophenyl)imino]-2,3-dihydrothiazol-4-yl}-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           ZS2320
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1268
_journal_page_last               o1269
_journal_paper_doi               10.1107/S1600536814024775
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C24 H14 Cl2 N2 O2 S'
_chemical_formula_moiety         'C24 H14 Cl2 N2 O2 S'
_chemical_formula_sum            'C24 H14 Cl2 N2 O2 S'
_chemical_formula_weight         465.33
_chemical_name_systematic
(<i>Z</i>)-3-{3-(4-Chlorophenyl)-2-[(4-chlorophenyl)imino]-2,3-dihydrothiazol-4-yl}-2<i>H</i>-chromen-2-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 111.587(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1491(7)
_cell_length_b                   10.3099(8)
_cell_length_c                   11.9347(10)
_cell_measurement_reflns_used    5853
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.878
_cell_measurement_theta_min      4.788
_cell_volume                     1046.80(14)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15409
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.171
_diffrn_reflns_theta_min         2.394
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.203
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1604 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.004(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5549
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0251P)^2^+0.1767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                4070
_reflns_number_total             5549
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2320sup1.cif
_cod_data_source_block           I
_cod_database_code               2240218
_cod_database_fobs_code          2240218
_shelx_hkl_checksum              968
_shelx_res_checksum              49652
_shelxl_version_number           2.014