Two Conformational Isomers of 2-Bromo-2,3-dihydro-2,3-(bibenzyl-2,2'-diyl)methano-1,4-naphthoquinone
Tamura, H.; Oshima, T.; Matsubayashi, G.; Nagai, T.; Acta Crystallographica Section C 51 (1995) 1148–1152; doi:10.1107/S0108270194013806

data_2003522
_publ_section_title
;
 Two Conformational Isomers of
 2-Bromo-2,3-dihydro-2,3-(bibenzyl-2,2'-diyl)methano-1,4-naphthoquinone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1148
_journal_page_last               1152
_journal_paper_doi               10.1107/S0108270194013806
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C25 H17 Br O2'
_chemical_formula_sum            'C25 H17 Br O2'
_chemical_formula_weight         429.31
_chemical_melting_point          .446E-305
_chemical_name_systematic
;
2-bromo-2,3-dihydro-2,3-(bibenzyl)methano-1,4-naphthoquinone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.58(1)
_cell_angle_beta                 116.59(1)
_cell_angle_gamma                80.77(1)
_cell_formula_units_Z            2.00
_cell_length_a                   9.165(1)
_cell_length_b                   13.155(1)
_cell_length_c                   8.850(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.785
_cell_measurement_theta_min      10.015
_cell_volume                     931.69(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  'FINISH TEXSAN'
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC5R diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4271
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        -1.66
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.20
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   'empirical, \y scan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      1.53
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_hydrogen_treatment    'refall except H8, H9, which were not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.46
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          2401
_reflns_number_total             3955
_reflns_observed_criterion       |Fo|>3\s(|Fo|)
_cod_data_source_file            as1150.cif
_cod_data_source_block           I
_cod_original_cell_volume        931.7(2)
_cod_database_code               2003522