Diethyl (2'<i>R</i>,4<i>R</i>,4'<i>R</i>)-2-(4'-ethoxycarbonyl-2'-thiazolidinyl)-6-methyl-4-(2''-thienyl)-1,4-dihydropyridine-3,5-dicarboxylate
Vrábel, Viktor; Kožíšek, Jozef; Marchalín, Štefan; Acta Crystallographica Section E 59 (2003) o1964–o1966; doi:10.1107/S1600536803025911

data_2202831
_publ_section_title
;Diethyl
 (2'<i>R</i>,4<i>R</i>,4'<i>R</i>)-2-(4'-ethoxycarbonyl-2'-thiazolidinyl)-6-methyl-4-(2''-thienyl)-1,4-dihydropyridine-3,5-dicarboxylate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1964
_journal_page_last               o1966
_journal_paper_doi               10.1107/S1600536803025911
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C22 H28 N2 O6 S2'
_chemical_formula_moiety         'C22 H28 N2 O6 S2'
_chemical_formula_sum            'C22 H28 N2 O6 S2'
_chemical_formula_weight         480.58
_chemical_name_systematic
;
Diethyl
(2'R,4R,4'R)-2-(4'-ethoxycarbonyl-2'-thiazolidinyl)-6-methyl-4-(2''-thienyl)-
1,4-dihydropyridine-3,5-dicarboxylate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.347(2)
_cell_length_b                   9.3127(19)
_cell_length_c                   13.160(3)
_cell_measurement_reflns_used    7503
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      2.99
_cell_volume                     1209.2(5)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2002)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2002)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics    'ORTEPII   (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'Sapphore CCD detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method
'Rotation method data acquisition using \w and \f'
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7507
_diffrn_reflns_theta_full        30.31
_diffrn_reflns_theta_max         30.31
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.185
_refine_ls_abs_structure_details 'Flack (1983), 2097 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5925
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.052P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                2506
_reflns_number_total             5925
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6318.cif
_cod_data_source_block           I
_cod_original_cell_volume        1209.1(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2202831
_cod_database_fobs_code          2202831