Diethyl 2-methyl-6-(2-thiazolidinyl)-4-(2-thienyl)-1,4-dihydropyridine-3,5-dicarboxylate
Vrábel, Viktor; Kožíšek, Jozef; Marchalín, Štefan; Acta Crystallographica Section E 59 (2003) o376–o377; doi:10.1107/S1600536803004124

data_2202114
_publ_section_title
;Diethyl
 2-methyl-6-(2-thiazolidinyl)-4-(2-thienyl)-1,4-dihydropyridine-3,5-dicarboxylate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o376
_journal_page_last               o377
_journal_paper_doi               10.1107/S1600536803004124
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C19 H24 N2 O4 S2'
_chemical_formula_moiety         'C19 H24 N2 O4 S2'
_chemical_formula_sum            'C19 H24 N2 O4 S2'
_chemical_formula_weight         408.52
_chemical_name_systematic
;
Diethyl 2-methyl-6-(2-thiazolidinyl)-4-(2-thienyl-1,4-dihydropyridine-
-3,5-dicarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                69.21(3)
_cell_angle_beta                 71.47(3)
_cell_angle_gamma                83.99(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9441(18)
_cell_length_b                   11.222(2)
_cell_length_c                   11.489(2)
_cell_measurement_reflns_used    6596
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      12.4
_cell_volume                     1022.1(4)
_computing_cell_refinement
'CrysAlisRED (Oxford Diffraction Limited, 2002)'
_computing_data_collection
'CrysAlisCCD (Oxford Diffraction Limited, 2002)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXS97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'Sapphire CCD detector'
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.892
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6596
_diffrn_reflns_theta_full        29.07
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      1.330(10)
_exptl_crystal_density_method    'flotation in bromoform--hexane'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0448P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                2163
_reflns_number_total             5344
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6216.cif
_cod_data_source_block           I
_cod_original_cell_volume        1022.0(4)
_cod_database_code               2202114