Crystal structure of spiro-[2.3'']oxindole-spiro[3.3']-5'-(4-methylsulfanylphenylmethylidene)-1'-benzyl-4'(1H)-pyridinone-4-(4-methylsulfanylphenyl)hexahydro-1H-pyrrolizine — dichloromethane, C40H39N3O2S2 · CH2Cl2
Xun Li; Aiting Zheng; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 702–; doi:

data_8102588
_publ_section_title
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 Crystal structure of
 spiro-[2.3'']oxindole-spiro[3.3']-5'-(4-methylsulfanylphenylmethylidene)-1'-benzyl-4'(1H)-pyridinone-4-(4-methylsulfanylphenyl)hexahydro-1H-pyrrolizine
 --- dichloromethane, C40H39N3O2S2 &#x00B7; CH2Cl2
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              702
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C41 H41 Cl2 N3 O2 S2'
_chemical_formula_sum            'C41 H41 Cl2 N3 O2 S2'
_chemical_formula_weight         742.79
_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
;
2009-10-12 # Formatted by publCIF
;
_cell_angle_alpha                70.299(9)
_cell_angle_beta                 77.356(10)
_cell_angle_gamma                71.996(9)
_cell_formula_units_Z            2
_cell_length_a                   9.1853(9)
_cell_length_b                   12.8463(12)
_cell_length_c                   17.5594(16)
_cell_measurement_reflns_used    5377
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.8
_cell_volume                     1839.9(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear(Rigaku/MSC Inc., 2005)'
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18478
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_correction_T_min  0.9249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0140(9)
_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   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8642
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0349P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                5217
_reflns_number_total             8642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2808.cff
_cod_data_source_block           shelxl
_cod_database_code               8102588