Do C—H···O and C—H···π interactions help to stabilize a non-centrosymmetric structure for racemic 2,3-dibromo-1,3-diphenylpropan-1-one?
Harrison, William T. A.; Yathirajan, H. S.; Sarojini, B. K.; Narayana, B.; Anilkumar, H. G.; Acta Crystallographica Section C 61 (2005) o728–o730; doi:10.1107/S0108270105036942

data_2015140
_publ_section_title
;
 Do C---H&#x00B7;&#x00B7;&#x00B7;O and C---H&#x00B7;&#x00B7;&#x00B7;\p
 interactions help to stabilize a non-centrosymmetric structure for
 racemic 2,3-dibromo-1,3-diphenylpropan-1-one?
;
_journal_coeditor_code           FG1880
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o728
_journal_page_last               o730
_journal_paper_doi               10.1107/S0108270105036942
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C15 H12 Br2 O'
_chemical_formula_moiety         'C15 H12 Br2 O'
_chemical_formula_sum            'C15 H12 Br2 O'
_chemical_formula_weight         368.07
_chemical_name_systematic
;
2,3-dibromo-1,3-diphenylpropan-1-one
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.575(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6762(7)
_cell_length_b                   7.2443(2)
_cell_length_c                   10.3501(3)
_cell_measurement_reflns_used    4476
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1386.50(8)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
SCALEPACK, DENZO (Otwinowski & Minor, 1997) and SORTAV (Blessing,
1995)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), ATOMS (Shape Software, 2003) and
PLATON (Spek, 2003)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9478
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.831
_exptl_absorpt_correction_T_max  0.350
_exptl_absorpt_correction_T_min  0.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.743
_refine_ls_abs_structure_details 'Flack (1983), 1416 Friedel pairs'
_refine_ls_abs_structure_Flack   0.022(11)
_refine_ls_extinction_coef       0.0035(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3011
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+3.0761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                2889
_reflns_number_total             3011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1880.cif
_cod_data_source_block           I
_cod_original_cell_volume        1386.50(7)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2015140
_cod_database_fobs_code          2015140