The α polymorph of 4-chloro-2-[(4-phenyl-thiazol-2-yl)hydrazonomethyl]phenol
Nezihe Çalışkan; Cemile Daĝ; Çiĝdem Yüksektepe; Alaaddin Çukurovalı; Ebru Murat; Acta Crystallographica Section E 62 (2006) o4889–o4890; doi:10.1107/S1600536806040529

data_2210878
_publ_section_title
;
 The \a polymorph of
 4-chloro-2-[(4-phenyl-thiazol-2-yl)hydrazonomethyl]phenol
;
_journal_coeditor_code           BI2071
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4889
_journal_page_last               o4890
_journal_paper_doi               10.1107/S1600536806040529
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C16 H12 Cl N3 O S'
_chemical_formula_sum            'C16 H12 Cl N3 O S'
_chemical_formula_weight         329.80
_chemical_melting_point          505
_chemical_name_systematic
;
4-Chloro-2-[(4-phenyl-thiazol-2-yl)-hydrazonomethyl]-phenol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.400(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5776(4)
_cell_length_b                   11.2455(8)
_cell_length_c                   20.2612(11)
_cell_measurement_reflns_used    29319
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      1.81
_cell_volume                     1469.12(16)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGx (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS2'
_diffrn_measurement_method       '\w 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  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19826
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.1526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                2237
_reflns_number_total             2878
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2071.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210878
_cod_database_fobs_code          2210878