2-Benzoyl-3-cyclohexyl-4-(<i>p</i>-methoxyphenyl)-5-phenylpyrrolidine-3-spiro-3'-chroman-4'-one
G. Usha; S. Selvanayagam; M. Yogavel; D. Velmurugan; A. Amalraj; R. Raghunathan; S. Shanmuga Sundara Raj; H.-K. Fun; Acta Crystallographica Section E 59 (2003) o1572–o1574; doi:10.1107/S1600536803020944

data_2203024
_publ_section_title
2-Benzoyl-3-cyclohexyl-4-(<i>p</i>-methoxyphenyl)-5-phenylpyrrolidine-3-spiro-3'-chroman-4'-one
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1572
_journal_page_last               o1574
_journal_paper_doi               10.1107/S1600536803020944
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C38 H37 N O4'
_chemical_formula_moiety         'C38 H37 N O4'
_chemical_formula_sum            'C38 H37 N O4'
_chemical_formula_weight         571.69
_chemical_name_systematic
;
2-Benzoyl-3-cyclohexyl-4-(p-methoxyphenyl)-5-phenylpyrrolidine-3-spiro-
3'-chroman-4'-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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            8
_cell_length_a                   11.8945(3)
_cell_length_b                   19.2698(4)
_cell_length_c                   27.0279(6)
_cell_measurement_reflns_used    24284
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.0
_cell_volume                     6194.9(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 1990)'
;
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Siemens SMART CCD area-detector
;
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            42360
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         8348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0668P)^2^+1.0304P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.117
_refine_ls_wR_factor_ref         0.137
_reflns_number_gt                6500
_reflns_number_total             8348
_reflns_threshold_expression     I>\2s(I)
_cod_data_source_file            ya6175.cif
_cod_data_source_block           I
_cod_database_code               2203024
_cod_database_fobs_code          2203024