2-(4-Bromophenyl)-2-oxoethyl 4-bromobenzoate
Fun, Hoong-Kun; Arshad, Suhana; Garudachari, B.; Isloor, Arun M.; Satyanarayan, M. N.; Acta Crystallographica Section E 67 (2011) o1582–o1583; doi:10.1107/S1600536811020654

data_2230846
_publ_section_title
;
 2-(4-Bromophenyl)-2-oxoethyl 4-bromobenzoate
;
_journal_coeditor_code           RZ2603
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1582
_journal_page_last               o1583
_journal_paper_doi               10.1107/S1600536811020654
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H10 Br2 O3'
_chemical_formula_moiety         'C15 H10 Br2 O3'
_chemical_formula_sum            'C15 H10 Br2 O3'
_chemical_formula_weight         398.05
_chemical_name_systematic
;
2-(4-Bromophenyl)-2-oxoethyl 4-bromobenzoate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 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                 108.8020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   11.0483(3)
_cell_length_b                   5.90790(10)
_cell_length_c                   33.8550(8)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.46
_cell_measurement_theta_min      2.54
_cell_volume                     2091.87(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            43017
_diffrn_reflns_theta_full        35.11
_diffrn_reflns_theta_max         35.11
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    5.816
_exptl_absorpt_correction_T_max  0.8093
_exptl_absorpt_correction_T_min  0.1028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.387
_refine_diff_density_min         -1.130
_refine_ls_abs_structure_details 'Flack (1983), 6614 Friedel pairs'
_refine_ls_abs_structure_Flack   0.128(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         15850
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0764P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                11608
_reflns_number_total             15850
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2603.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2230846
_cod_database_fobs_code          2230846