2,3a-<i>trans</i>-1,3a-<i>cis</i>-1,2-Bis(4-chlorophenyl)-1',2',3'-trihydro-3a-hydroxybenzo[<i>e</i>]bicyclo[3.3]octane-3-spiro-2'-indene-1'-one acetone solvate
Zheng-Yi Li; Da-Qing Shi; Chun-Ling Shi; Guo-Lan Dou; Acta Crystallographica Section E 61 (2005) o2709–o2711; doi:10.1107/S1600536805023421

data_2206539
_publ_section_title
;2,3a-<i>trans</i>-1,3a-<i>cis</i>-1,2-Bis(4-chlorophenyl)-1',2',3'-trihydro-3a-hydroxybenzo[<i>e</i>]bicyclo[3.3]octane-3-spiro-2'-indene-1'-one
 acetone solvate
;
_journal_coeditor_code           RZ6109
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2709
_journal_page_last               o2711
_journal_paper_doi               10.1107/S1600536805023421
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C32 H24 Cl2 O2, C3 H6 O'
_chemical_formula_moiety         'C32 H24 Cl2 O2, C3 H6 O'
_chemical_formula_sum            'C35 H30 Cl2 O3'
_chemical_formula_weight         569.49
_chemical_melting_point          462.5(5)
_chemical_name_systematic
;
2,3a-trans-1,3a-cis-1,2-Bis(4-chlorophenyl)-1',2',3'-trihydro-3a-hydroxy-
benzo[e]bicyclo[3.3]octane-3-spiro-2'-indene-1'-one acetone solvate
;
_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
_cell_angle_alpha                74.001(10)
_cell_angle_beta                 77.008(11)
_cell_angle_gamma                88.039(13)
_cell_formula_units_Z            2
_cell_length_a                   10.1669(16)
_cell_length_b                   10.9425(16)
_cell_length_c                   13.6510(12)
_cell_measurement_reflns_used    5464
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.2
_cell_volume                     1421.9(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14209
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.9716
_exptl_absorpt_correction_T_min  0.9251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0499P)^2^+0.4952P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                4293
_reflns_number_total             5185
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6109.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '462-463' was changed to '462.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '462-463' was changed to '462.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2206539
_cod_database_fobs_code          2206539