Crystal structure of (±)-3-[(benzo[<i>d</i>][1,3]dioxol-5-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
Moreno-Fuquen, Rodolfo; Castillo, Juan C.; Abonia, Rodrigo; Ellena, Javier; De Simone, Carlos A.; Acta Crystallographica Section E 70 (2014) o1235–o1236; doi:10.1107/S160053681402340X

data_2240164
_publ_section_title
;
 Crystal structure of
 (+-)-3-[(benzo[<i>d</i>][1,3]dioxol-5-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
;
_journal_coeditor_code           GG2142
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1235
_journal_page_last               o1236
_journal_paper_doi               10.1107/S160053681402340X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C20 H21 N O6 S'
_chemical_formula_moiety         'C20 H21 N O6 S'
_chemical_formula_sum            'C20 H21 N O6 S'
_chemical_formula_weight         403.44
_chemical_melting_point          395.0(10)
_chemical_name_common
(+-)-3-[(Benzo[<i>d</i>][1,3]dioxol-5-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELX
_cell_angle_alpha                90.00
_cell_angle_beta                 97.429(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3098(11)
_cell_length_b                   14.3677(12)
_cell_length_c                   8.6546(3)
_cell_measurement_reflns_used    4353
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.94
_cell_volume                     1887.7(2)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2000)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6325
_diffrn_reflns_theta_full        26.378
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_min         2.936
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.338
_refine_ls_extinction_coef       0.031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0917P)^2^+0.3214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                2922
_reflns_number_total             3845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2142sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240164
_cod_database_fobs_code          2240164