Crystal structure of (5''E)-1''-benzyl-5''-(4- fluorobenzylidene)-1'-(4-fluorophenyl)-5',6',7',7a'-tetrahydro-1'H,4''H-dispiro[indole-3,3'-pyrrolizine- 2',3'']-2,4''(1H)-dione, C38H33F2N3O2
Guobin Li; Bin Liu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 113–; doi:

data_8102612
_publ_section_title
;
 Crystal structure of (5''E)-1''-benzyl-5''-(4-
 fluorobenzylidene)-1'-(4-fluorophenyl)-5',6',7',7a'-tetrahydro-1'H,4''H-dispiro[indole-3,3'-pyrrolizine-
 2',3'']-2,4''(1H)-dione, C38H33F2N3O2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              113
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C38 H33 F2 N3 O2'
_chemical_formula_sum            'C38 H33 F2 N3 O2'
_chemical_formula_weight         601.67
_chemical_name_systematic
; 
(5''E)-1''-benzyl-5''-(4-fluorobenzylidene)-1'-(4-fluorophenyl)-5',6',7',7a'-
tetrahydro-1'H,4''H-dispiro[indole-3,3'-pyrrolizine-2',3''-piperidine]-2,
4''(1H)-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
_audit_update_record
;
2009-11-26 # Formatted by publCIF
;
_cell_angle_alpha                90.45(3)
_cell_angle_beta                 105.34(3)
_cell_angle_gamma                104.01(3)
_cell_formula_units_Z            2
_cell_length_a                   10.729(2)
_cell_length_b                   11.252(2)
_cell_length_c                   13.512(3)
_cell_measurement_reflns_used    1014
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      72.2
_cell_measurement_theta_min      27.6
_cell_volume                     1521.8(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26730
_diffrn_reflns_theta_full        67.70
_diffrn_reflns_theta_max         72.47
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.8441
_exptl_absorpt_correction_T_min  0.8106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0065(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                4796
_reflns_number_total             5751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2843.cff
_cod_data_source_block           shelxl
_cod_original_cell_volume        1521.9(5)
_cod_database_code               8102612