<i>N</i>,<i>N</i>-Diethyl-2-[5-(4-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
Viswanathan, Vijayan; Yasmin, Sabina; Jayaprakash, Venkatesan; Velmurugan, Devadasan; IUCrData 2 (2017) x170716–; doi:10.1107/S2414314617007167

data_1546648
_publ_section_title
;
 <i>N</i>,<i>N</i>-Diethyl-2-[5-(4-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
;
_journal_coeditor_code           HB4137
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x170716
_journal_paper_doi               10.1107/S2414314617007167
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C17 H20 N2 O4 S'
_chemical_formula_moiety         'C17 H20 N2 O4 S'
_chemical_formula_sum            'C17 H20 N2 O4 S'
_chemical_formula_weight         348.41
_chemical_name_systematic
<i>N</i>,<i>N</i>-Diethyl-2-[5-(4-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 95.311(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6978(6)
_cell_length_b                   7.1331(4)
_cell_length_c                   21.1822(12)
_cell_measurement_reflns_used    4146
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.968
_cell_measurement_theta_min      1.917
_cell_volume                     1759.89(17)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12523
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.968
_diffrn_reflns_theta_min         1.917
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4146
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.1993
_refine_ls_R_factor_gt           0.0541
_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^)+(0.1074P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.2116
_reflns_number_gt                1342
_reflns_number_total             4146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4137sup1.cif
_cod_data_source_block           I
_cod_database_code               1546648
_cod_database_fobs_code          1546648
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.966
_shelx_hkl_checksum              98536
_shelx_res_checksum              22408