2-(7,9-Diphenylcyclopenta[<i>a</i>]acenaphthadien-6b-yl)-2-phenylethanol
Repo, T.; Klinga, M.; Leskelä, M.; Polamo, M.; Rieger, B.; Acta Crystallographica Section C 52 (1996) 2910–2912; doi:10.1107/S0108270196007895

data_2005658
_publ_section_title
;
 2-(7,9-Diphenylcyclopenta[<i>a</i>]acenaphthadien-6b-yl)-2-phenylethanol
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2910
_journal_page_last               2912
_journal_paper_doi               10.1107/S0108270196007895
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C35 H26 O'
_chemical_formula_weight         462.56
_chemical_name_systematic
;
2-(7,9-Diphenylcyclopenta[a]acenaphthylen-6b-yl)-2-phenylethanol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                108.60(3)
_cell_angle_beta                 111.44(3)
_cell_angle_gamma                89.96(3)
_cell_formula_units_Z            2
_cell_length_a                   11.677(2)
_cell_length_b                   12.431(2)
_cell_length_c                   9.443(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      9.23
_cell_measurement_theta_min      4.85
_cell_volume                     1198.7(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w/2\q
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3972
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      1.28
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       0.012(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment    'H atoms refined as riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_obs          0.0563
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.058P)^2^ + 0.340P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1392
_refine_ls_wR_factor_obs         0.1279
_reflns_number_observed          3032
_reflns_number_total             3779
_reflns_observed_criterion       F^2^>2\s(F^2^)
_cod_data_source_file            mu1261.cif
_cod_data_source_block           tr17
_cod_original_cell_volume        1198.7(4)
_cod_original_formula_sum        'C35 H26 O1'
_cod_database_code               2005658