(2<i>E</i>)-4-(4-Bromophenyl)-2-{2-[(1<i>E</i>)-cyclopentylidene]hydrazin-1-ylidene}-3-phenyl-2,3-dihydro-1,3-thiazole
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Hassan, Alaa A.; Albayati, Mustafa R.; Acta Crystallographica Section E 70 (2014) o669–; doi:10.1107/S1600536814010897

data_2239565
_publ_section_title
;
 (2<i>E</i>)-4-(4-Bromophenyl)-2-{2-[(1<i>E</i>)-cyclopentylidene]hydrazin-1-ylidene}-3-phenyl-2,3-dihydro-1,3-thiazole
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_journal_coeditor_code           QM2107
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o669
_journal_paper_doi               10.1107/S1600536814010897
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C20 H18 Br N3 S'
_chemical_formula_moiety         'C20 H18 Br N3 S'
_chemical_formula_sum            'C20 H18 Br N3 S'
_chemical_formula_weight         412.34
_chemical_name_systematic
(2<i>E</i>)-4-(4-Bromophenyl)-2-{2-[(1<i>E</i>)-cyclopentylidene]hydrazin-1-ylidene}-3-phenyl-2,3-dihydro-1,3-thiazole
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 96.8480(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5079(3)
_cell_length_b                   5.57280(10)
_cell_length_c                   25.3761(6)
_cell_measurement_reflns_used    8908
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.3133
_cell_measurement_theta_min      3.5085
_cell_volume                     1756.20(7)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2013)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2013)'
_computing_data_reduction        '<i>SAINT</i>  (Bruker, 2013)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL2014</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12815
_diffrn_reflns_theta_full        70.500
_diffrn_reflns_theta_max         72.307
_diffrn_reflns_theta_min         3.508
_exptl_absorpt_coefficient_mu    4.350
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2013)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3409
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.9420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                2960
_reflns_number_total             3409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qm2107sup1.cf
_cod_data_source_block           I
_cod_database_code               2239565
_cod_database_fobs_code          2239565
_shelx_estimated_absorpt_t_min   0.683
_shelx_estimated_absorpt_t_max   0.918
_shelx_hkl_checksum              93676
_shelx_res_checksum              26088
_shelxl_version_number           2.014