Crystal structure of 6-bromo-7-fluoro-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
Ishikawa, Yoshinobu; Acta Crystallographica Section E 71 (2015) 857–860; doi:10.1107/S2056989015011871

data_2240883
_publ_section_title
;
 Crystal structure of
 6-bromo-7-fluoro-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              857
_journal_page_last               860
_journal_paper_doi               10.1107/S2056989015011871
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C10 H4 Br F O3'
_chemical_formula_moiety         'C10 H4 Br F O3'
_chemical_formula_sum            'C10 H4 Br F O3'
_chemical_formula_weight         271.04
_chemical_name_systematic
;
6-Bromo-7-fluoro-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.784(3)
_cell_length_b                   33.713(14)
_cell_length_c                   4.633(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      16.61
_cell_measurement_theta_min      15.09
_cell_volume                     903.4(8)
_computing_cell_refinement
;
<i>WinAFC</i> (Rigaku, 1999)
;
_computing_data_collection
;
<i>WinAFC</i> (Rigaku, 1999)
;
_computing_data_reduction
;
<i>WinAFC</i> (Rigaku, 1999)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2008 (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            1744
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_standards_decay_%        -2.962
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.559
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.530
_refine_ls_abs_structure_details
;
Flack (1983), 110 Friedel Pairs
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1384
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0881P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                1203
_reflns_number_total             1384
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            hb7440sup1.cf
_cod_data_source_block           I
_cod_database_code               2240883
_cod_database_fobs_code          2240883