3,7-Diphenyl-5,6;10,11-dibenzotricyclo[7.2.1.0^3,8^]dodeca-5,7,10-trien-4-one
Kashyap, R. P.; Watson, W. H.; Balcı, M.; Taskesenligil, Y.; Acta Crystallographica Section C 49 (1993) 1865–1866; doi:10.1107/S0108270193004470

data_2001315
_publ_section_title
3,7-Diphenyl-5,6;10,11-dibenzotricyclo[7.2.1.0^3,8^]dodeca-5,7,10-trien-4-one
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1865
_journal_page_last               1866
_journal_paper_doi               10.1107/S0108270193004470
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C32 H24 O1'
_chemical_formula_sum            'C32 H24 O'
_chemical_formula_weight         424.54
_chemical_name_systematic
3,7-Diphenyl-5,6,10,11-Dibenzotricyclo[7.2.1.0^3,8^]dodeca-5,7,10-trien-4-one
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.356(4)
_cell_length_b                   8.070(2)
_cell_length_c                   18.379(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      55.0
_cell_measurement_theta_min      25.0
_cell_volume                     2206.6(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection       'MSC/AFC Diffractometer Control Software'
_computing_data_reduction
'TEXSAN: PROCESS (Molecular Structure Corporation, 1985)'
_computing_publication_material  'TEXSAN: FINISH'
_computing_structure_refinement  'TEXSAN: LS'
_computing_structure_solution    'TEXSAN: MITHRIL'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC-6S
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4170
_diffrn_reflns_theta_max         65.1064
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   \y-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       stable
_exptl_crystal_F_000             896.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       26.14x10^-7^
_refine_ls_extinction_method     'Zachariasen type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   4.187
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         2597
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0488
_refine_ls_shift/esd_max         0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0513
_reflns_number_observed          2597
_reflns_number_total             4022
_reflns_observed_criterion       I>=3\s
_cod_data_source_file            cr1058.cif
_cod_data_source_block           TOZ
_cod_original_cell_volume        2207(2)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C32 H24 O1'
_cod_database_code               2001315