Crystal structure of (5<i>Z</i>)-5-(2-hydroxybenzylidene)-1,3-thiazolidine-2,4-dione
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Younes, Sabry H. H.; Albayati, Mustafa R.; Acta Crystallographica Section E 71 (2015) o965–o966; doi:10.1107/S2056989015021908

data_2241331
_publ_section_title
;
 Crystal structure of
 (5<i>Z</i>)-5-(2-hydroxybenzylidene)-1,3-thiazolidine-2,4-dione
;
_journal_coeditor_code           IS5432
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o965
_journal_page_last               o966
_journal_paper_doi               10.1107/S2056989015021908
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C10 H7 N O3 S'
_chemical_formula_moiety         'C10 H7 N O3 S'
_chemical_formula_sum            'C10 H7 N O3 S'
_chemical_formula_weight         221.23
_chemical_name_systematic
;
(5<i>Z</i>)-5-(2-Hydroxybenzylidene)-1,3-thiazolidine-2,4-dione
;
_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-2014/7
_cell_angle_alpha                90.226(2)
_cell_angle_beta                 95.531(2)
_cell_angle_gamma                91.330(2)
_cell_formula_units_Z            8
_cell_length_a                   7.2040(7)
_cell_length_b                   13.6544(14)
_cell_length_c                   18.9346(18)
_cell_measurement_reflns_used    6790
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      28.4372
_cell_measurement_theta_min      2.6189
_cell_volume                     1853.3(3)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2015)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.967
_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  0.0742
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64240
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         29.390
_diffrn_reflns_theta_min         1.837
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0665P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                5466
_reflns_number_total             9869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5432sup1.cif
_cod_data_source_block           I
_cod_database_code               2241331
_cod_database_fobs_code          2241331
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.973
_shelx_hkl_checksum              10575
_shelx_res_checksum              12110