Crystal structure of 7,8-dichloro-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
Ishikawa, Yoshinobu; Acta Crystallographica Section E 71 (2015) 902–905; doi:10.1107/S205698901501275X

data_2240908
_publ_section_title
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 Crystal structure of 7,8-dichloro-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              902
_journal_page_last               905
_journal_paper_doi               10.1107/S205698901501275X
_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
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7,8-Dichloro-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 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                   23.091(7)
_cell_length_b                   3.7704(18)
_cell_length_c                   10.729(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.33
_cell_measurement_theta_min      15.76
_cell_volume                     934.1(7)
_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
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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 AFC--7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1571
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        1.138
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             488.00
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.270
_refine_ls_abs_structure_details
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Flack (1983), 169 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.06(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1291
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0252P)^2^+0.2201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                1155
_reflns_number_total             1291
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            zl2631sup1.cif
_cod_data_source_block           I
_cod_database_code               2240908
_cod_database_fobs_code          2240908