Crystal structure of 3-(2,2-dibromoacetyl)-4-hydroxy-2<i>H</i>-chromen-2-one
Brahmia, Ameni; Ghouili, Afef; Ben Hassen, Rached; Acta Crystallographica Section E 71 (2015) 121–123; doi:10.1107/S2056989014027947

data_2240364
_publ_section_title
;
 Crystal structure of
 3-(2,2-dibromoacetyl)-4-hydroxy-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           CV5480
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              121
_journal_page_last               123
_journal_paper_doi               10.1107/S2056989014027947
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C11 H6 Br2 O4'
_chemical_formula_moiety         'C11 H6 Br2 O4'
_chemical_formula_sum            'C11 H6 Br2 O4'
_chemical_formula_weight         361.98
_chemical_melting_point          375
_chemical_name_common            dibromacetyl-2H-chromenone
_chemical_name_systematic
;
3-(2,2-Dibromoacetyl)-4-hydroxy-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.399(4)
_cell_length_b                   6.916(3)
_cell_length_c                   17.967(7)
_cell_measurement_temperature    296(2)
_cell_volume                     1158.3(8)
_computing_cell_refinement
;
SMART (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.1387
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11685
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.42
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    6.996
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
(WinGX; Farrugia, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.482
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.2233
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0409P)^2^+0.2590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                1094
_reflns_number_total             3234
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5480sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1158.4(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240364
_cod_database_fobs_code          2240364