Diethyl 1-(4-methylphenyl)-3-phenyl-5-oxopyrrolidine-2,2-dicarboxylate
Ray, Jayanta Kumar; Barman, Gopa; Canle L., M.; Fernández P., M. I.; Santaballa, J. A.; Acta Crystallographica Section E 66 (2010) o2104–o2105; doi:10.1107/S1600536810028552

data_2227056
_publ_section_title
;
 Diethyl 1-(4-methylphenyl)-3-phenyl-5-oxopyrrolidine-2,2-dicarboxylate
;
_journal_coeditor_code           RN2065
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2104
_journal_page_last               o2105
_journal_paper_doi               10.1107/S1600536810028552
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H25 N O5'
_chemical_formula_moiety         'C23 H25 N O5'
_chemical_formula_sum            'C23 H25 N O5'
_chemical_formula_weight         395.44
_chemical_melting_point          401
_chemical_name_systematic
;
Diethyl 1-(4-methylphenyl)-3-phenyl-5-oxopyrrolidine-2,2-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
_cell_angle_alpha                93.0140(10)
_cell_angle_beta                 95.1670(10)
_cell_angle_gamma                110.5370(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4905(2)
_cell_length_b                   10.6167(2)
_cell_length_c                   10.8198(2)
_cell_measurement_reflns_used    9079
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.231
_cell_measurement_theta_min      2.482
_cell_volume                     1012.60(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'PLEASE SUPPLY'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14991
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.870
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.870
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                3331
_reflns_number_total             3672
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rn2065.cif
_cod_data_source_block           I
_cod_database_code               2227056
_cod_database_fobs_code          2227056