3-(4-Chlorobenzyl)-5-(4-oxo-4<i>H</i>-chromen-3-ylmethylene)-1,3-thiazolidine-2,4-dione
Özgen, Özen; Ceylan–Ünlüsoy, Meltem; Bozdag̃–Dündar, Oya; Ertan, Rahmiye; Kendi, Engin; Acta Crystallographica Section E 61 (2005) o870–o872; doi:10.1107/S1600536805006252

data_2205437
_publ_section_title
3-(4-Chlorobenzyl)-5-(4-oxo-4<i>H</i>-chromen-3-ylmethylene)-1,3-thiazolidine-2,4-dione
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o870
_journal_page_last               o872
_journal_paper_doi               10.1107/S1600536805006252
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C20 H12 Cl1 N1 O4 S1'
_chemical_formula_moiety         'C20 H12 Cl1 N1 O4 S1'
_chemical_formula_sum            'C20 H12 Cl N O4 S'
_chemical_formula_weight         398.82
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                112.034(8)
_cell_angle_beta                 98.297(8)
_cell_angle_gamma                94.009(7)
_cell_formula_units_Z            2
_cell_length_a                   8.7819(8)
_cell_length_b                   10.2641(7)
_cell_length_c                   10.4074(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.59
_cell_measurement_theta_min      19.22
_cell_volume                     852.58(15)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 (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 0.993
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3583
_diffrn_reflns_theta_full        74.24
_diffrn_reflns_theta_max         74.24
_diffrn_reflns_theta_min         4.66
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.379
_exptl_absorpt_correction_T_max  0.5955
_exptl_absorpt_correction_T_min  0.3883
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       0.0049(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.2
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.3299P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                2864
_reflns_number_total             3365
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6509.cif
_cod_data_source_block           I
_cod_original_cell_volume        852.58(14)
_cod_database_code               2205437