Crystal structure of 7-iodo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
Ishikawa, Yoshinobu; Acta Crystallographica Section E 72 (2016) 1724–1727; doi:10.1107/S2056989016016972

data_2241919
_publ_section_title
;
 Crystal structure of 7-iodo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
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_journal_coeditor_code           ZL2682
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1724
_journal_page_last               1727
_journal_paper_doi               10.1107/S2056989016016972
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C10 H5 I O3'
_chemical_formula_moiety         'C10 H5 I O3'
_chemical_formula_sum            'C10 H5 I O3'
_chemical_formula_weight         300.05
_chemical_name_systematic
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7-Iodo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.06(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.572(4)
_cell_length_b                   7.533(4)
_cell_length_c                   13.095(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.11
_cell_measurement_theta_min      15.12
_cell_volume                     919.8(9)
_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, 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      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2538
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.983
_diffrn_standards_decay_%        -0.317
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.457
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.528
_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    2.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             568.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       0.0024(4)
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0244P)^2^+1.8229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                1916
_reflns_number_total             2119
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            zl2682sup1.cif
_cod_data_source_block           I
_cod_database_code               2241919
_cod_database_fobs_code          2241919
_shelx_hkl_checksum              43169
_shelx_res_checksum              34994