Crystal structure of 6,7-dichloro-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
Ishikawa, Yoshinobu; Acta Crystallographica Section E 71 (2015) o652–o653; doi:10.1107/S2056989015014644

data_2241009
_publ_section_title
;
 Crystal structure of 6,7-dichloro-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
;
_journal_coeditor_code           ZL2636
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o652
_journal_page_last               o653
_journal_paper_doi               10.1107/S2056989015014644
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C10 H4 Cl2 O3'
_chemical_formula_moiety         'C10 H4 Cl2 O3'
_chemical_formula_sum            'C10 H4 Cl2 O3'
_chemical_formula_weight         243.05
_chemical_name_systematic
;
6,7-Dichloro-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.72(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   3.7695(13)
_cell_length_b                   6.1465(16)
_cell_length_c                   39.431(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    140
_cell_measurement_theta_max      17.22
_cell_measurement_theta_min      15.22
_cell_volume                     913.5(5)
_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, 2015)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_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  0.0522
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            5075
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.825
_diffrn_reflns_theta_min         3.100
_diffrn_standards_decay_%        0.632
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North et al., 1968)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             488.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.5553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                1747
_reflns_number_total             2089
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            zl2636sup1.cif
_cod_data_source_block           I
_cod_database_code               2241009
_cod_database_fobs_code          2241009
_shelx_hkl_checksum              39500
_shelx_res_checksum              63246