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_2003521
_publ_contact_author
;
    Hatsue Tamura
    Department of Applied Chemistry
    Faculty of Engineering
    Osaka University
    Machikaneyama 1-16, Toyonaka, Osaka 560
    Japan
;
_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          .464E-305
_chemical_name_systematic
;
2-bromo-2,3-dihydro-2,3-(bibenzyl-2,2'-diyl)methano-1,4-naphthoquinone
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 91.29(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   15.037(3)
_cell_length_b                   9.913(1)
_cell_length_c                   12.547(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      14.83
_cell_volume                     1869.8(5)
_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
'PROCESS TEXSAN (Molecular Structure Corporation, 1992)'
_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  6.33
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3002
_diffrn_reflns_theta_max         30.064
_diffrn_reflns_theta_min         1.620
_diffrn_standards_decay_%        -0.57
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.19
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   'empirical, \y scan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      1.53
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.35
_refine_ls_hydrogen_treatment
'refall except H6, H7, H8, H9, which were not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         1767
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.409
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          1767
_reflns_number_total             2902
_cod_data_source_file            as1150.cif
_cod_data_source_block           II
_cod_depositor_comments
;

    Replacing duplicated symmetry operators
        '   +x,   +y,   +z'
        '   +x,   -y,1/2+z'
    with
        'x+1/2,-y+1/2,z+1/2'
        'x+1/2,y+1/2,z'
    in _symmetry_equiv_pos_as_xyz loop because:

    a) Symmetry operators now constitute full set of 'C 1 c 1' symmetry
       space group symmetry operators;

    b) Crystal voids (up to 4.19 angstroms in diameter) have disappeared
       now.

    Andrius Merkys
    2014-07-15

;
_cod_original_cell_volume        1869.7(5)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2003521