1,1'-Dibenzyl-5,5''-dichloro-1,1'',2,2''-tetrahydrodispiro[indole-3,7'-[6,9]diazatricyclo[7.3.0.0^2,6^]dodecane-8',3''-indole]-2,2''-dione
Al Mamari, Khalil; Ennajih, Hamid; Bouhfid, Rachid; Essassi, El Mokhtar; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) o1664–; doi:10.1107/S1600536812019678

data_2234931
_publ_section_title
;
 1,1'-Dibenzyl-5,5''-dichloro-1,1'',2,2''-tetrahydrodispiro[indole-3,7'-[6,9]diazatricyclo[7.3.0.0^2,6^]dodecane-8',3''-indole]-2,2''-dione
;
_journal_coeditor_code           BT5908
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1664
_journal_paper_doi               10.1107/S1600536812019678
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C38 H34 Cl2 N4 O2'
_chemical_formula_moiety         'C38 H34 Cl2 N4 O2'
_chemical_formula_sum            'C38 H34 Cl2 N4 O2'
_chemical_formula_weight         649.59
_chemical_name_systematic
;
1,1'-Dibenzyl-5,5''-dichloro-1,1'',2,2''-tetrahydrodispiro[indole-3,7'-
[6,9]diazatricyclo[7.3.0.0^2,6^]dodecane-8',3''-indole]-2,2''-dione
;
_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                 101.2430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0421(2)
_cell_length_b                   16.9085(2)
_cell_length_c                   15.9316(2)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.29
_cell_volume                     3181.64(8)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       '\w 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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40369
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.9410
_exptl_absorpt_correction_T_min  0.8973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+1.0320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                5623
_reflns_number_total             7297
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5908.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234931
_cod_database_fobs_code          2234931