Diethyl 2,6-dimethyl-4-[5-(4-nitrophenyl)-2-furyl]-1,4-dihydropyridine-3,5-dicarboxylate
Vrábel, Viktor; Fronc, Marek; Svoboda, Ingrid; Marchalín, Štefan; Baumlová, Barbora; Acta Crystallographica Section E 61 (2005) o3592–o3594; doi:10.1107/S1600536805031430

data_2207215
_publ_section_title
;Diethyl
 2,6-dimethyl-4-[5-(4-nitrophenyl)-2-furyl]-1,4-dihydropyridine-3,5-dicarboxylate
;
_journal_coeditor_code           ER6024
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3592
_journal_page_last               o3594
_journal_paper_doi               10.1107/S1600536805031430
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C23 H24 N2 O7'
_chemical_formula_moiety         'C23 H24 N2 O7'
_chemical_formula_sum            'C23 H24 N2 O7'
_chemical_formula_weight         440.44
_chemical_name_systematic
;
Diethyl
2,6-dimethyl-4-[5-(4-nitrophenyl)-2-furyl]-1,4-dihydropyridine-3,5-
dicarboxylate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.940(2)
_cell_length_b                   8.1430(10)
_cell_length_c                   20.114(2)
_cell_measurement_reflns_used    2029
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      19.10
_cell_measurement_theta_min      4.50
_cell_volume                     2119.4(5)
_computing_cell_refinement
;
CrysAlis CCD
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2002)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2002)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       'area detector \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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13748
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.504
_refine_ls_abs_structure_details rm
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2222
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1339P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                1615
_reflns_number_total             2222
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er6024.cif
_cod_data_source_block           I
_cod_database_code               2207215
_cod_database_fobs_code          2207215