Crystal structure of (<i>Z</i>)-2-hydroxy-<i>N</i>'-(4-oxo-1,3-thiazolidin-2-ylidene)benzohydrazide
Zhang, Ya; Li, Peijuan; Fan, Xin; Jin, Longfei; Acta Crystallographica Section E 70 (2014) o1167–; doi:10.1107/S1600536814022351

data_2240085
_publ_section_title
;
 Crystal structure of
 (<i>Z</i>)-2-hydroxy-<i>N</i>'-(4-oxo-1,3-thiazolidin-2-ylidene)benzohydrazide
;
_journal_coeditor_code           HB7294
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1167
_journal_paper_doi               10.1107/S1600536814022351
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C10 H9 N3 O3 S'
_chemical_formula_moiety         'C10 H9 N3 O3 S'
_chemical_formula_sum            'C10 H9 N3 O3 S'
_chemical_formula_weight         251.26
_chemical_name_systematic
;
(<i>Z</i>)-2-Hydroxy-<i>N</i>'-(4-oxo-1,3-thiazolidin-2-ylidene)benzohydrazide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 92.667(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.788(2)
_cell_length_b                   8.9334(10)
_cell_length_c                   12.7969(14)
_cell_measurement_reflns_used    4520
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.53
_cell_volume                     2145.5(4)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega 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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10873
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.9421
_exptl_absorpt_correction_T_min  0.9366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2102
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0666P)^2^+0.9019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                1784
_reflns_number_total             2102
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7294sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2145.6(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240085
_cod_database_fobs_code          2240085