7-Iodo-3,3-diphenyloctahydrobenzofuran
Sohail, Muhammad; Yao-Feng, Wang; Qi, Wang; Chen, Fu-Xue; Acta Crystallographica Section E 69 (2013) o585–; doi:10.1107/S1600536813007563

data_2237638
_publ_section_title
;
 7-Iodo-3,3-diphenyloctahydrobenzofuran
;
_journal_coeditor_code           HG5298
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o585
_journal_paper_doi               10.1107/S1600536813007563
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C20 H21 I O'
_chemical_formula_moiety         'C20 H21 I O'
_chemical_formula_sum            'C20 H21 I O'
_chemical_formula_weight         404.27
_chemical_name_systematic
;
7-Iodo-3,3-diphenyloctahydrobenzofuran
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.306(8)
_cell_angle_beta                 71.646(8)
_cell_angle_gamma                64.945(7)
_cell_formula_units_Z            4
_cell_length_a                   11.4082(18)
_cell_length_b                   12.523(2)
_cell_length_c                   14.007(3)
_cell_measurement_reflns_used    5864
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.030
_cell_measurement_theta_min      2.172
_cell_volume                     1692.8(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku AFC10/Saturn724+'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19455
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.892
_exptl_absorpt_correction_T_max  0.8334
_exptl_absorpt_correction_T_min  0.5715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.749
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         9610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+1.0600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                7599
_reflns_number_total             9610
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5298.cif
_cod_data_source_block           I
_cod_database_code               2237638
_cod_database_fobs_code          2237638