2-Bromo-2,3-diphenylmethano-2,3-dihydronaphthoquinone
Takumi Oshima; Kazuaki Fukushima; Tatsuya Kawamoto; Acta Crystallographica Section C 55 (1999) 608–610; doi:10.1107/S0108270198015212

data_2008390
_publ_contact_author
;
Takumi Oshima
Department of Applied Chemistry,
Faculty of Engineering, Osaka University,
1-16 Machikaneyama, Toyonaka, Osaka 560-0043, Japan
;
_publ_section_title
;
 2-Bromo-2,3-diphenylmethano-2,3-dihydronaphthoquinone
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              608
_journal_page_last               610
_journal_paper_doi               10.1107/S0108270198015212
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C23 H15 Br O2'
_chemical_formula_weight         403.274
_chemical_name_systematic
;
2-Bromo-2,3-diphenylmethano-2,3-dihydronaphthoquinone
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90.0
_cell_angle_beta                 121.17(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   18.620(10)
_cell_length_b                   12.691(8)
_cell_length_c                   17.420(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      10.7
_cell_volume                     3522(4)
_computing_cell_refinement       'CRYSTAN (Edwards et al., 1995)'
_computing_data_collection       CRYSTAN
_computing_data_reduction        CRYSTAN
_computing_molecular_graphics    CRYSTAN
_computing_publication_material  CRYSTAN
_computing_structure_refinement  CRYSTAN
_computing_structure_solution    CRYSTAN
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'MacScience MXC3'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4592
_diffrn_reflns_theta_max         26.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.348
_exptl_absorpt_correction_T_max  0.494
_exptl_absorpt_correction_T_min  0.335
_exptl_absorpt_correction_type
'empirical via \y scans (CRYSTAN; Edwards et al., 1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1632.0
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.52
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.296
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2641
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.005Fo^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          2641
_reflns_number_total             3455
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            oa1073.cif
_cod_data_source_block           fukushima5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 26 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C23 H15 Br1 O2'
_cod_database_code               2008390