3-(2-Bromoethoxy)-4-(4-bromophenyl)furan-5(2<i>H</i>)-one
Xiao, Zhu-Ping; Yan, Wen-Bin; Liu, Zhu-Xiang; Chen, Li-hua; Peng, Xiao-Chun; Acta Crystallographica Section E 66 (2010) o3068–; doi:10.1107/S1600536810044508

data_2228345
_publ_section_title
;
 3-(2-Bromoethoxy)-4-(4-bromophenyl)furan-5(2<i>H</i>)-one
;
_journal_coeditor_code           HB5720
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3068
_journal_paper_doi               10.1107/S1600536810044508
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H10 Br2 O3'
_chemical_formula_moiety         'C12 H10 Br2 O3'
_chemical_formula_sum            'C12 H10 Br2 O3'
_chemical_formula_weight         362.02
_chemical_name_systematic
;
3-(2-Bromoethoxy)-4-(4-bromophenyl)furan-5(2<i>H</i>)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.831(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6171(13)
_cell_length_b                   10.4434(16)
_cell_length_c                   13.958(2)
_cell_measurement_reflns_used    1832
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.63
_cell_volume                     1249.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7195
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.479
_exptl_absorpt_correction_T_max  0.564
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2582
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+2.0749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                1765
_reflns_number_total             2582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5720.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228345
_cod_database_fobs_code          2228345