3'-Benzoyl-1'-methyl-4'-phenylspiro[acenaphthylene-1(2<i>H</i>),2'-pyrrolidin]-2-one
Augustine, T.; Vithiya, Scholastica Mary; Ignacimuthu, S.; Ramkumar, V.; Acta Crystallographica Section E 66 (2010) o3002–; doi:10.1107/S160053681004376X

data_2227585
_publ_section_title
;
 3'-Benzoyl-1'-methyl-4'-phenylspiro[acenaphthylene-1(2<i>H</i>),2'-pyrrolidin]-2-one
;
_journal_coeditor_code           HB5706
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3002
_journal_paper_doi               10.1107/S160053681004376X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C29 H23 N O2'
_chemical_formula_moiety         'C29 H23 N O2'
_chemical_formula_sum            'C29 H23 N O2'
_chemical_formula_weight         417.48
_chemical_name_systematic
;
3'-Benzoyl-1'-methyl-4'-phenylspiro[acenaphthylene-1(2<i>H</i>),2'-
pyrrolidin]-2-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.827(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6462(4)
_cell_length_b                   15.8352(8)
_cell_length_c                   16.7174(8)
_cell_measurement_reflns_used    3350
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.47
_cell_volume                     2255.27(19)
_computing_cell_refinement
;
APEX2 (Bruker, 2004) and SAINT (Bruker,
2004)
;
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction
;
SAINT (Bruker, 2004) and XPREP (Bruker,
2004)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16782
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.9685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0566P)^2^+0.2960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                2944
_reflns_number_total             5549
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5706.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227585
_cod_database_fobs_code          2227585