3'''-(2,6-Dichlorophenyl)-1'-methyl-4',4'''-diphenyl-4''',5'''-dihydro-indole-3-spiro-2'-pyrrolidine-3'-spiro-1''-cyclopentane-3''-spiro-5'''-[1,2]oxazole-2(3<i>H</i>),2''-dione
Li, Xiao-Fang; Feng, Ya-Qing; Gao, Bo; Li, Nan; Acta Crystallographica Section E 59 (2003) o1659–o1660; doi:10.1107/S1600536803022001

data_2202880
_publ_section_title
3'''-(2,6-Dichlorophenyl)-1'-methyl-4',4'''-diphenyl-4''',5'''-dihydro-indole-3-spiro-2'-pyrrolidine-3'-spiro-1''-cyclopentane-3''-spiro-5'''-[1,2]oxazole-2(3<i>H</i>),2''-dione
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1659
_journal_page_last               o1660
_journal_paper_doi               10.1107/S1600536803022001
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C36 H29 Cl2 N3 O3'
_chemical_formula_moiety         'C36 H29 Cl2 N3 O3'
_chemical_formula_sum            'C36 H29 Cl2 N3 O3'
_chemical_formula_weight         622.52
_chemical_melting_point          .524E-305
_chemical_name_systematic
;3-(2,6-Dichlorophenyl)-1"-methyl-
4,4"-diphenyloxazole-5(4H)-spiro-2'-cyclopentane-
5'-spiro-3"-pyrrolidine-2"-spiro-3"'-1H-indole-
2"'(3"'H),1'-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'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.958(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.622(4)
_cell_length_b                   9.644(3)
_cell_length_c                   24.576(9)
_cell_measurement_reflns_used    851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.84
_cell_measurement_theta_min      2.66
_cell_volume                     2987.6(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16632
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0611
_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^)+(0.084P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                3405
_reflns_number_total             6082
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn6000.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2987.7(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202880
_cod_database_fobs_code          2202880