3-Methyl-5-(4-oxo-4<i>H</i>-chromen-3-ylmethylene)-1,3-thiazolidine-2,4-dione
Aslantaş, Mehmet; Ceylan–Ünlüsoy, Meltem; Ertan, Rahmiye; Kendi, Engin; Büyükgüngör, Orhan; Acta Crystallographica Section E 62 (2006) o1471–o1473; doi:10.1107/S1600536806008762

data_2208593
_publ_section_title
3-Methyl-5-(4-oxo-4<i>H</i>-chromen-3-ylmethylene)-1,3-thiazolidine-2,4-dione
_journal_coeditor_code           FL2008
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1471
_journal_page_last               o1473
_journal_paper_doi               10.1107/S1600536806008762
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H9 N1 O4 S1'
_chemical_formula_moiety         'C14 H9 N1 O4 S1'
_chemical_formula_sum            'C14 H9 N O4 S'
_chemical_formula_weight         287.28
_chemical_name_systematic
;
3-Methyl-5-(4-oxo-4H-chromen-3-ylmethylene)-1,3-thiazolidine-2,4-dione
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.439(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5926(3)
_cell_length_b                   27.0630(2)
_cell_length_c                   7.6829(4)
_cell_measurement_reflns_used    14348
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      1.5
_cell_volume                     1161.77(9)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (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_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15165
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_correction_T_min  0.9175
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                1802
_reflns_number_total             2261
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2008.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208593