Ethyl 2-[(5<i>Z</i>)-5-(4-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
Tachallait, Hamza; Karrouchi, Khalid; Bougrin, Khalid; Mague, Joel T.; Ramli, Youssef; IUCrData 1 (2016) x161041–; doi:10.1107/S2414314616010415

data_1543622
_publ_section_title
;
 Ethyl
 2-[(5<i>Z</i>)-5-(4-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
;
_journal_coeditor_code           HB4063
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x161041
_journal_paper_doi               10.1107/S2414314616010415
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C15 H15 N O5 S'
_chemical_formula_moiety         'C15 H15 N O5 S'
_chemical_formula_sum            'C15 H15 N O5 S'
_chemical_formula_weight         321.34
_chemical_name_systematic
'Ethyl 2-[(5<i>Z</i>)-5-(4-methoxybenzylidene)-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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                68.8450(10)
_cell_angle_beta                 78.9710(10)
_cell_angle_gamma                84.9190(10)
_cell_formula_units_Z            2
_cell_length_a                   6.1957(2)
_cell_length_b                   10.6460(3)
_cell_length_c                   12.2909(3)
_cell_measurement_reflns_used    8632
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      72.0429
_cell_measurement_theta_min      3.9144
_cell_volume                     741.93(4)
_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      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_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  0.0272
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10428
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.071
_diffrn_reflns_theta_min         3.914
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.228
_refine_ls_extinction_coef       0.0071(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0403P)^2^+0.2407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                2690
_reflns_number_total             2884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4063sup1.cif
_cod_data_source_block           I
_cod_database_code               1543622
_cod_database_fobs_code          1543622
_shelx_estimated_absorpt_t_min   0.659
_shelx_estimated_absorpt_t_max   0.918
_shelx_hkl_checksum              16007
_shelx_res_checksum              39615