(5<i>Z</i>)-3-(2-Oxopropyl)-5-(3,4,5-trimethoxybenzylidene)-1,3-thiazolidine-2,4-dione
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; El-Kashef, Hussein; Lebegue, Nicolas; Albayati, Mustafa R.; IUCrData 1 (2016) x161959–; doi:10.1107/S2414314616019593

data_1544778
_publ_section_title
;
 (5<i>Z</i>)-3-(2-Oxopropyl)-5-(3,4,5-trimethoxybenzylidene)-1,3-thiazolidine-2,4-dione
;
_journal_coeditor_code           HG4018
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x161959
_journal_paper_doi               10.1107/S2414314616019593
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C16 H17 N O6 S'
_chemical_formula_moiety         'C16 H17 N O6 S'
_chemical_formula_sum            'C16 H17 N O6 S'
_chemical_formula_weight         351.36
_chemical_name_systematic
(5<i>Z</i>)-3-(2-Oxopropyl)-5-(3,4,5-trimethoxybenzylidene)-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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                78.7780(10)
_cell_angle_beta                 75.6160(10)
_cell_angle_gamma                72.8290(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2771(5)
_cell_length_b                   9.9612(7)
_cell_length_c                   11.9257(8)
_cell_measurement_reflns_used    9211
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2614
_cell_measurement_theta_min      2.6110
_cell_volume                     793.16(9)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_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      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.978
_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  0.0256
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15337
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         29.280
_diffrn_reflns_theta_min         1.778
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0762P)^2^+0.0197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                3660
_reflns_number_total             4235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg4018sup1.cif
_cod_data_source_block           I
_cod_database_code               1544778
_cod_database_fobs_code          1544778
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.952
_shelx_hkl_checksum              70930
_shelx_res_checksum              44017