3-(4-Iodoanilino)isobenzofuran-1(3<i>H</i>)-one
Büyükgüngör, Orhan; Odabaşoğlu, Mustafa; Acta Crystallographica Section E 63 (2007) o25–o27; doi:10.1107/S1600536806051075

data_2211703
_publ_section_title
;
 3-(4-Iodoanilino)isobenzofuran-1(3<i>H</i>)-one
;
_journal_coeditor_code           AT2177
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o25
_journal_page_last               o27
_journal_paper_doi               10.1107/S1600536806051075
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H10 I N O2'
_chemical_formula_moiety         'C14 H10 I N O2'
_chemical_formula_sum            'C14 H10 I N O2'
_chemical_formula_weight         351.13
_chemical_name_common            3-(4-iodoanilino)phthalide
_chemical_name_systematic
;
3-(4-Iodoanilino)isobenzofuran-1(3H)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.207(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   24.017(3)
_cell_length_b                   6.9536(6)
_cell_length_c                   26.924(5)
_cell_measurement_reflns_used    36043
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      1.75
_cell_volume                     3885.9(10)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            51463
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.465
_exptl_absorpt_correction_T_max  0.6044
_exptl_absorpt_correction_T_min  0.2845
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.585
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7599
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1178P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2446
_reflns_number_gt                2725
_reflns_number_total             7599
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2177.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211703
_cod_database_fobs_code          2211703