6-Chloro-3-(2,2-dibromoacetyl)-2<i>H</i>-chromen-2-one
Yarbagi, K. M.; Chennuru, R.; Paul, D.; Venkateswara Rao, B.; Mahapatra, S.; IUCrData 2 (2017) x170356–; doi:10.1107/S241431461700356X

data_1545558
_publ_section_title
;
 6-Chloro-3-(2,2-dibromoacetyl)-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           HB4128
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x170356
_journal_paper_doi               10.1107/S241431461700356X
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C11 H5 Br2 Cl O3'
_chemical_formula_moiety         'C11 H5 Br2 Cl O3'
_chemical_formula_sum            'C11 H5 Br2 Cl O3'
_chemical_formula_weight         380.42
_chemical_name_systematic
;
6-Chloro-3-(2,2-dibromoacetyl)-2<i>H</i>-chromen-2-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.744(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9086(16)
_cell_length_b                   6.7115(10)
_cell_length_c                   22.640(3)
_cell_measurement_reflns_used    2350
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.2
_cell_volume                     1193.4(3)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_solution
;
CrysAlis PRO (Oxford Diffraction, 2009
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device       'Oxford Diffraction Xcalibur, Eos, Nova'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos, Nova'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19365
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.947
_diffrn_reflns_theta_min         3.168
_exptl_absorpt_coefficient_mu    7.007
_exptl_absorpt_correction_T_max  0.5712
_exptl_absorpt_correction_T_min  0.1244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.860
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         4065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0354P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                1989
_reflns_number_total             4065
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4128sup1.cif
_cod_data_source_block           I
_cod_database_code               1545558
_cod_database_fobs_code          1545558
_shelx_estimated_absorpt_t_min   0.124
_shelx_estimated_absorpt_t_max   0.571
_shelx_hkl_checksum              10797
_shelx_res_checksum              46559