1-(4-Methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carboxamide–methanol (1/1)
Tamazyan, Rafael; Ayvazyan, Armen; Martirosyan, Ashot; Harutyunyan, Gohar; Raymond Schinazi; Acta Crystallographica Section E 63 (2007) o4017–o4017; doi:10.1107/S1600536807043188

data_2215627
_publ_section_title
;
 1-(4-Methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carboxamide--methanol
 (1/1)
;
_journal_coeditor_code           OM2158
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4017
_journal_page_last               o4017
_journal_paper_doi               10.1107/S1600536807043188
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H18 N2 O2, C H4 O'
_chemical_formula_moiety         'C18 H18 N2 O2, C H4 O'
_chemical_formula_sum            'C19 H22 N2 O3'
_chemical_formula_weight         326.39
_chemical_melting_point          96.0
_chemical_name_systematic
;
 1-(4-methylphenyl)-5-oxo-2-phenylpyrrolidine-2-carboxamide
--methanol (1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9421(16)
_cell_length_b                   20.761(4)
_cell_length_c                   10.403(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1710.1(6)
_computing_cell_refinement       'CAD-4 LS (Enraf--Nonius, 1988)'
_computing_data_collection       'CAD-4 DATCOL (Enraf--Nonius, 1988)'
_computing_data_reduction        'HELENA  (Spek, 1997)'
_computing_molecular_graphics
'SHELXTL-NT (Bruker, 2000) and  ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXTL-NT (Bruker 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8228
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0491P)^2^+0.3702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                2990
_reflns_number_total             4122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2158.cif
_cod_data_source_block           I
_cod_original_cell_volume        1710.2(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215627
_cod_database_fobs_code          2215627