(<i>Z</i>)-3-Butyl-5-(4-nitrobenzylidene)thiazolidine-2,4-dione
Faizi, Md. Serajul Haque; Lone, Mohammad Nadeem; Dege, Necmi; Iskenderov, Turganbay; Malinkin, Sergey; IUCrData 4 (2019) x190094–; doi:10.1107/S2414314619000944

data_1550535
_publ_section_title
;
 (<i>Z</i>)-3-Butyl-5-(4-nitrobenzylidene)thiazolidine-2,4-dione
;
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x190094
_journal_paper_doi               10.1107/S2414314619000944
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C14 H14 N2 O4 S'
_chemical_formula_moiety         'C14 H14 N2 O4 S'
_chemical_formula_sum            'C14 H14 N2 O4 S'
_chemical_formula_weight         306.33
_chemical_name_systematic
;
(<i>Z</i>)-3-Butyl-5-(4-nitrobenzylidene)thiazolidine-2,4-dione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 113.072(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2595(8)
_cell_length_b                   27.492(3)
_cell_length_c                   7.9630(9)
_cell_measurement_reflns_used    9040
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.48
_cell_volume                     1462.1(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2017)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2017)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2017)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_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            8120
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         1.481
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           45
_diffrn_source_power             2.25
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.9358
_exptl_absorpt_correction_T_min  0.8329
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32 & X-SHAPE; Stoe & Cie, 2017)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0719P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                1430
_reflns_number_total             2855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4169sup1.cif
_cod_data_source_block           I
_cod_database_code               1550535
_cod_database_fobs_code          1550535
_shelx_hkl_checksum              6638
_shelx_res_checksum              8140