5-Iodotropolone
Kubo, Kanji; Matsumoto, Taisuke; Kuribayashi, Daiki; Mori, Akira; Acta Crystallographica Section E 63 (2007) o1570–o1572; doi:10.1107/S1600536807009257

data_2213069
_publ_section_title
;
 5-Iodotropolone
;
_journal_coeditor_code           YA2043
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1570
_journal_page_last               o1572
_journal_paper_doi               10.1107/S1600536807009257
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H5 I O2'
_chemical_formula_moiety         'C7 H5 I O2'
_chemical_formula_sum            'C7 H5 I O2'
_chemical_formula_weight         248.02
_chemical_name_common
;
5-Iodotropolone
;
_chemical_name_systematic
;
2-Hydroxy-5-iodocyclohepta-2,4,6-trien-1-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.1935(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.1091(16)
_cell_length_b                   6.000(2)
_cell_length_c                   14.603(5)
_cell_measurement_reflns_used    1183
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.7
_cell_volume                     359.5(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2006)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and MERCURY (Version 1.3; Bruno <i>et
al.</i>,  2002)
;
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2002)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2766
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.38
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             232.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.03
_refine_ls_abs_structure_details 'Flack (1983), 692 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1598
_refine_ls_R_factor_gt           0.019
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0002Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                1521
_reflns_number_total             1598
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2043.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2213069
_cod_database_fobs_code          2213069