2'-Benzoyl-1'-(4-chlorophenyl)-5',6',7',7a'-tetrahydrospiro[indan-2,3'(2'<i>H</i>)-1<i>H</i>-pyrrolizine]-1,3-dione
S. Kalyanasundaram; S. Selvanayagam; D. Velmurugan; K. Ravikumar; M. Poornachandran; R. Raghunathan; Acta Crystallographica Section E 61 (2005) o2158–o2160; doi:10.1107/S1600536805015928

data_2206129
_publ_section_title
2'-Benzoyl-1'-(4-chlorophenyl)-5',6',7',7a'-tetrahydrospiro[indan-2,3'(2'<i>H</i>)-1<i>H</i>-pyrrolizine]-1,3-dione
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2158
_journal_page_last               o2160
_journal_paper_doi               10.1107/S1600536805015928
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C28 H22 Cl N O3'
_chemical_formula_moiety         'C28 H22 Cl N O3'
_chemical_formula_sum            'C28 H22 Cl N O3'
_chemical_formula_weight         455.92
_chemical_name_systematic
;
2'-Benzoyl-1'-(4-chlorophenyl)-5',6',7',7a'-tetrahydrospiro[indan-
2,3'(2'H)-1H-pyrrolizidine]-1,3-dione
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.1020(10)
_cell_angle_beta                 90.0140(10)
_cell_angle_gamma                103.9490(10)
_cell_formula_units_Z            4
_cell_length_a                   8.2023(5)
_cell_length_b                   11.7111(7)
_cell_length_c                   25.4650(15)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.46
_cell_volume                     2317.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device       'Bruker SMART APEX area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20028
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         0.82
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0907P)^2^+0.2136P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                8360
_reflns_number_total             10374
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6673.cif
_cod_data_source_block           I
_cod_database_code               2206129
_cod_database_fobs_code          2206129