Crystal structure of 2-[(<i>E</i>)-2-(2-chlorobenzylidene)hydrazin-1-yl]-4-phenyl-1,3-thiazole
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Hassan, Alaa A.; Albayati, Mustafa R.; Acta Crystallographica Section E 70 (2014) o907–o908; doi:10.1107/S1600536814016298

data_2240723
_publ_section_title
;
 Crystal structure of
 2-[(<i>E</i>)-2-(2-chlorobenzylidene)hydrazin-1-yl]-4-phenyl-1,3-thiazole
;
_journal_coeditor_code           XU5803
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o907
_journal_page_last               o908
_journal_paper_doi               10.1107/S1600536814016298
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C16 H12 Cl N3 S'
_chemical_formula_moiety         'C16 H12 Cl N3 S'
_chemical_formula_sum            'C16 H12 Cl N3 S'
_chemical_formula_weight         313.80
_chemical_name_systematic
2-[(<i>E</i>)-2-[(2-chlorophenyl)methylidene]hydrazin-1-yl]-4-phenyl-1,3-thiazole
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   16.981(4)
_cell_length_b                   8.1081(17)
_cell_length_c                   41.660(9)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.6524
_cell_measurement_theta_min      2.5906
_cell_volume                     5736(2)
_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> (Bruker, 2013)'
_computing_structure_refinement  '<i>SHELXL2014</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXT</i> (Bruker, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0864
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            99305
_diffrn_reflns_theta_full        28.755
_diffrn_reflns_theta_max         28.759
_diffrn_reflns_theta_min         1.955
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.98
_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            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+4.8434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                5577
_reflns_number_total             7415
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5803sup1.cif
_cod_data_source_block           I
_cod_database_code               2240723
_cod_database_fobs_code          2240723
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              33654
_shelx_res_checksum              56602
_shelxl_version_number           2.014