Crystal structure of 8-bromo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
Ishikawa, Yoshinobu; Acta Crystallographica Section E 71 (2015) o572–o573; doi:10.1107/S2056989015013250

data_2240929
_publ_section_title
;
 Crystal structure of 8-bromo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o572
_journal_page_last               o573
_journal_paper_doi               10.1107/S2056989015013250
_journal_volume                  71
_journal_year                    2015
_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
;
8-Bromo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 123.75(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   27.908(14)
_cell_length_b                   3.854(3)
_cell_length_c                   19.145(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.29
_cell_measurement_theta_min      15.01
_cell_volume                     1712(2)
_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
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2556
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_standards_decay_%        -0.840
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.787
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
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(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992.00
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.400
_refine_diff_density_min         -1.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1940
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.2440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                1280
_reflns_number_total             1940
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            zl2634sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1712.1(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240929
_cod_database_fobs_code          2240929