6-Bromo-3-(dibromoacetyl)-2<i>H</i>-chromen-2-one
Deepak Chopra; K. N. Venugopala; G. K. Rao; Acta Crystallographica Section E 63 (2007) o4872–o4872; doi:10.1107/S1600536807060886

data_2216263
_publ_section_title
;
 6-Bromo-3-(dibromoacetyl)-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           BI2256
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4872
_journal_page_last               o4872
_journal_paper_doi               10.1107/S1600536807060886
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H5 Br3 O3'
_chemical_formula_moiety         'C11 H5 Br3 O3'
_chemical_formula_sum            'C11 H5 Br3 O3'
_chemical_formula_weight         424.85
_chemical_name_systematic
;
6-Bromo-3-(dibromoacetyl)-2<i>H</i>-chromen-2-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.819(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.999(6)
_cell_length_b                   6.794(5)
_cell_length_c                   22.442(17)
_cell_measurement_reflns_used    765
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      1.4
_cell_volume                     1213.3(16)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1999) and
CAMERON (Watkin <i>et al.</i>,  1993)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8820
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.964
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0676
_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^)+(0.0977P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1731
_reflns_number_gt                1585
_reflns_number_total             2443
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2256.cif
_cod_data_source_block           I
_cod_original_cell_volume        1213.4(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216263
_cod_database_fobs_code          2216263