3-(2-Bromoacetyl)-6-fluoro-2<i>H</i>-chromen-2-one
HarishKumar, H. N.; Mahapatra, Sudarshan; Venugopala, K. N.; Mahadevan, Kittappa Mariswamy; Acta Crystallographica Section E 67 (2011) o2264–; doi:10.1107/S1600536811030960

data_2231411
_publ_section_title
;
 3-(2-Bromoacetyl)-6-fluoro-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           BT5592
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2264
_journal_paper_doi               10.1107/S1600536811030960
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H6 Br F O3'
_chemical_formula_moiety         'C11 H6 Br F O3'
_chemical_formula_sum            'C11 H6 Br F O3'
_chemical_formula_weight         285.06
_chemical_name_common            3-(bromoacetyl)-6-fluoro-2H-chromen-2-one
_chemical_name_systematic
;
3-(2-Bromoacetyl)-6-fluoro-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                 94.318(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.0590(5)
_cell_length_b                   11.7719(13)
_cell_length_c                   21.608(2)
_cell_measurement_reflns_used    2007
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.3
_cell_volume                     1029.5(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Window (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10491
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.993
_exptl_absorpt_correction_T_max  0.5063
_exptl_absorpt_correction_T_min  0.2009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0335P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                1438
_reflns_number_total             2007
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5592.cif
_cod_data_source_block           I
_cod_original_cell_volume        1029.6(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231411
_cod_database_fobs_code          2231411