Abstraction of Iodine from Aromatic Iodides by Alkyl Radicals: Steric and Electronic Effects
Darko Dolenc; Božo Plesničar; Journal of Organic Chemistry 71 (2006) 8028–8036; doi:10.1021/jo061125a

data_4022003
_publ_contact_author
;
Dr. Darko Dolenc
Faculty of Chemistry and Chemical Technology
University of Ljubljana
A\<sker\<ceva 5
1000 Ljubljana
Slovenia
;
_publ_contact_author_email       darko.dolenc@fkkt.uni-lj.si
_publ_contact_author_fax         '+386 1 2419 220'
_publ_section_title
;
 Abstraction of Iodine from Aromatic Iodides by Alkyl Radicals:
 Steric and Electronic Effects
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8028
_journal_page_last               8036
_journal_paper_doi               10.1021/jo061125a
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C7 H7 I O3 S'
_chemical_formula_weight         298.09
_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                100.6959(6)
_cell_angle_beta                 108.5991(6)
_cell_angle_gamma                94.2119(7)
_cell_formula_units_Z            4
_cell_length_a                   7.92280(10)
_cell_length_b                   10.6696(2)
_cell_length_c                   11.9294(2)
_cell_measurement_temperature    150(2)
_cell_volume                     929.58(3)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7712
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    3.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
HKL SCALEPACK (Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.256
_refine_diff_density_min         -2.312
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0235P)^2^+1.8891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                3987
_reflns_number_total             4228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo061125asi20060601_094253.cif
_cod_database_code               4022003