2-(4-Oxo-3-phenyl-1,3-thia-zolidin-2-yl-idene)propanedi-nitrile.
Akkurt, Mehmet; El-Saghier, Ahmed M M; Younes, Sabry H. H.; Horton, Peter N.; Albayati, Mustafa R.; Acta crystallographica. Section E, Structure reports online 69 (2013) o1313–; doi:10.1107/S1600536813018308

data_2311163
_publ_section_title
;
 2-(4-Oxo-3-phenyl-1,3-thia-zolidin-2-yl-idene)propanedi-nitrile.
;
_journal_coeditor_code           HG5329
_journal_issue                   'Pt 8'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o1313
_journal_paper_doi               10.1107/S1600536813018308
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H7 N3 O S'
_chemical_formula_moiety         'C12 H7 N3 O S'
_chemical_formula_sum            'C12 H7 N3 O S'
_chemical_formula_weight         241.28
_chemical_name_systematic
;
2-(4-Oxo-3-phenyl-1,3-thiazolidin-2-ylidene)propanedinitrile
;
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 103.927(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.979(9)
_cell_length_b                   9.407(5)
_cell_length_c                   7.034(4)
_cell_measurement_reflns_used    1540
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.5
_cell_volume                     1090.5(10)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2012)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3632
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrystalClear-SM Expert</i>; Rigaku, 2012)
;
_exptl_crystal_colour            'Pale Brown'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Blade
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.184
_refine_ls_abs_structure_details
;
Flack <i>x</i> parameter determined using 718 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1986
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0377P)^2^+0.4177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                1955
_reflns_number_total             1986
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5329sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2311163