6-Bromo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
Ishikawa, Yoshinobu; Acta Crystallographica Section E 70 (2014) o555–; doi:10.1107/S160053681400796X

data_2239345
_publ_section_title
;
 6-Bromo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o555
_journal_paper_doi               10.1107/S160053681400796X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C10 H5 Br O3'
_chemical_formula_moiety         'C10 H5 Br O3'
_chemical_formula_sum            'C10 H5 Br O3'
_chemical_formula_weight         253.05
_chemical_name_systematic
;
6-Bromo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                71.02(3)
_cell_angle_beta                 85.53(3)
_cell_angle_gamma                70.67(3)
_cell_formula_units_Z            2
_cell_length_a                   6.5743(18)
_cell_length_b                   6.967(3)
_cell_length_c                   10.350(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.40
_cell_measurement_theta_min      15.17
_cell_volume                     422.8(3)
_computing_cell_refinement
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)'
_computing_data_collection
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)'
_computing_data_reduction
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2389
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        1.974
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.846
_exptl_absorpt_correction_T_max  0.159
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             248.00
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.380
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.740
_refine_ls_extinction_coef       0.151(9)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1944
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.1959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                1880
_reflns_number_total             1944
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk5306sup1.cif
_cod_data_source_block           I
_cod_database_code               2239345
_cod_database_fobs_code          2239345