Ethyl 2-[(5<i>Z</i>)-5-(4-methylbenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
Khalid, Karrouchi; Tachallait, Hamza; Khalid, Bougrin; Mague, Joel T.; Ramli, Youssef; IUCrData 1 (2016) x160851–; doi:10.1107/S2414314616008518

data_1543472
_publ_section_title
;
 Ethyl
 2-[(5<i>Z</i>)-5-(4-methylbenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
;
_journal_coeditor_code           HB4050
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160851
_journal_paper_doi               10.1107/S2414314616008518
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C15 H15 N O4 S'
_chemical_formula_moiety         'C15 H15 N O4 S'
_chemical_formula_sum            'C15 H15 N O4 S'
_chemical_formula_weight         305.34
_chemical_name_systematic
;
Ethyl
2-[(5<i>Z</i>)-5-(4-methylbenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                87.3540(10)
_cell_angle_beta                 82.3810(10)
_cell_angle_gamma                85.2830(10)
_cell_formula_units_Z            2
_cell_length_a                   4.73100(10)
_cell_length_b                   11.9082(3)
_cell_length_c                   13.2907(4)
_cell_measurement_reflns_used    5760
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      74.5161
_cell_measurement_theta_min      3.3571
_cell_volume                     739.17(3)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016) and <i>CELL_NOW</i> (Sheldrick,
2008)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11328
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         74.507
_diffrn_reflns_theta_min         3.727
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0496P)^2^+0.2900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                2648
_reflns_number_total             2825
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4050sup1.cif
_cod_data_source_block           I
_cod_database_code               1543472
_cod_database_fobs_code          1543472
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.851
_shelx_hkl_checksum              30743
_shelx_res_checksum              61474