(<i>R</i>*)-({-})-3-[4-(Benzyloxy)benzoylmethyl] 5-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Wu, Xiao-Yun; Hu, Ai-Xi; Cao, Gao; Acta Crystallographica Section E 63 (2007) o4578–o4578; doi:10.1107/S1600536807054785

data_2216834
_publ_section_title
;
 (<i>R</i>*)-({-})-3-[4-(Benzyloxy)benzoylmethyl] 5-ethyl
 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
;
_journal_coeditor_code           XU2347
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4578
_journal_page_last               o4578
_journal_paper_doi               10.1107/S1600536807054785
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C32 H30 N2 O8'
_chemical_formula_moiety         'C32 H30 N2 O8'
_chemical_formula_sum            'C32 H30 N2 O8'
_chemical_formula_weight         570.58
_chemical_melting_point          122
_chemical_name_systematic
;
(R*)-(-)-3-[4-(Benzyloxy)benzoylmethyl] 5-ethyl
2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
;
_space_group_IT_number           1
_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           SHELXL97
_cell_angle_alpha                97.905(2)
_cell_angle_beta                 100.352(2)
_cell_angle_gamma                109.296(2)
_cell_formula_units_Z            1
_cell_length_a                   7.3646(7)
_cell_length_b                   8.1772(8)
_cell_length_c                   13.3290(10)
_cell_measurement_reflns_used    1853
_cell_measurement_temperature    295(2)
_cell_volume                     728.32(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5566
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         2808
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0853P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                1747
_reflns_number_total             2808
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2347.cif
_cod_data_source_block           I
_cod_original_cell_volume        728.33(12)
_cod_database_code               2216834
_cod_database_fobs_code          2216834