Crystal structure of 4-((1<i>E</i>)-1-{(2<i>Z</i>)-2-[4-(4-bromophenyl)-3-phenyl-2,3-dihydro-1,3-thiazol-2-ylidene]hydrazin-1-ylidene}ethyl)phenol hemihydrate
Mague, Joel T.; Akkurt, Mehmet; Mohamed, Shaaban K.; Hassan, Alaa A.; Albayati, Mustafa R.; Acta Crystallographica Section E 70 (2014) o1124–o1125; doi:10.1107/S1600536814019473

data_2239999
_publ_section_title
;
 Crystal structure of
 4-((1<i>E</i>)-1-{(2<i>Z</i>)-2-[4-(4-bromophenyl)-3-phenyl-2,3-dihydro-1,3-thiazol-2-ylidene]hydrazin-1-ylidene}ethyl)phenol
 hemihydrate
;
_journal_coeditor_code           QM2108
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1124
_journal_page_last               o1125
_journal_paper_doi               10.1107/S1600536814019473
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C23 H18 Br N3 O S, 0.5H2 O'
_chemical_formula_moiety         'C23 H18 Br N3 O S, 0.5(H2 O)'
_chemical_formula_sum            'C23 H19 Br N3 O1.5 S'
_chemical_formula_weight         473.38
_chemical_name_systematic
'4-((1<i>E</i>)-1-{(2<i>Z</i>)-2-[4-(4-Bromophenyl)-3-phenyl-2,3-dihydro-1,3-thiazol-2-ylidene]hydrazin-1-ylidene}ethyl)phenol hemihydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                80.515(3)
_cell_angle_beta                 88.008(3)
_cell_angle_gamma                86.249(4)
_cell_formula_units_Z            2
_cell_length_a                   8.485(2)
_cell_length_b                   10.336(2)
_cell_length_c                   12.057(3)
_cell_measurement_reflns_used    7895
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3564
_cell_measurement_theta_min      2.4132
_cell_volume                     1040.4(4)
_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      150(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18957
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         28.510
_diffrn_reflns_theta_min         2.001
_exptl_absorpt_coefficient_mu    2.099
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2013)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0620P)^2^+0.5209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                3834
_reflns_number_total             5211
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2108sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1040.3(4)
_cod_database_code               2239999
_cod_database_fobs_code          2239999
_shelx_estimated_absorpt_t_min   0.603
_shelx_estimated_absorpt_t_max   0.860
_shelx_hkl_checksum              98715
_shelx_res_checksum              47741
_shelxl_version_number           2.014