2-(4-Fluorophenyl)-5-iodo-3-methylsulfinyl-1-benzofuran
Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk; Acta Crystallographica Section E 66 (2010) o44–; doi:10.1107/S1600536809051642

data_2224827
_publ_section_title
;
 2-(4-Fluorophenyl)-5-iodo-3-methylsulfinyl-1-benzofuran
;
_journal_coeditor_code           ZQ2022
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o44
_journal_paper_doi               10.1107/S1600536809051642
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H10 F I O2 S'
_chemical_formula_moiety         'C15 H10 F I O2 S'
_chemical_formula_sum            'C15 H10 F I O2 S'
_chemical_formula_weight         400.19
_chemical_name_systematic
;
 2-(4-Fluorophenyl)-5-iodo-3-methylsulfinyl-1-benzofuran
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'form.cif (version 2.0)'
_cell_angle_alpha                94.5380(10)
_cell_angle_beta                 91.1180(10)
_cell_angle_gamma                111.9820(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1045(2)
_cell_length_b                   8.2699(2)
_cell_length_c                   11.0999(3)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.67
_cell_volume                     686.73(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  HELIOS
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12180
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.492
_exptl_absorpt_correction_T_max  0.5258
_exptl_absorpt_correction_T_min  0.5036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.895
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.2941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0471
_reflns_number_gt                3130
_reflns_number_total             3179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2022.cif
_cod_data_source_block           I
_cod_database_code               2224827
_cod_database_fobs_code          2224827