On the 6-Exo Atom Transfer Radical Cyclization Reactions of 3-Butenyl 2-Iodoalkanoates
Xingang Fang; Hairong Xia; Hui Yu; Xicheng Dong; Minbo Chen; Quanrui Wang; Fenggang Tao; Chaozhong Li; Journal of Organic Chemistry 67 (2002) 8481–8488; doi:10.1021/jo026381b

data_4022272
_publ_section_title
;
 On the 6-Exo Atom Transfer Radical Cyclization Reactions of
 3-Butenyl 2-Iodoalkanoates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8481
_journal_page_last               8488
_journal_paper_doi               10.1021/jo026381b
_journal_volume                  67
_journal_year                    2002
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Fri Mar 17 14:21:01 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 95.18(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   9.241(3)
_cell_length_b                   10.113(3)
_cell_length_c                   11.632(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      18.85
_cell_volume                     1082.6(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      20.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.06797
_diffrn_orient_matrix_UB_12      -0.03925
_diffrn_orient_matrix_UB_13      0.06262
_diffrn_orient_matrix_UB_21      0.04220
_diffrn_orient_matrix_UB_22      -0.05817
_diffrn_orient_matrix_UB_23      -0.05795
_diffrn_orient_matrix_UB_31      0.07352
_diffrn_orient_matrix_UB_32      0.06967
_diffrn_orient_matrix_UB_33      -0.01311
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  8.79
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2772
_diffrn_reflns_theta_max         27.5089
_diffrn_standards_decay_%        -0.83
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 29.228
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             552.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         -1.49410
_refine_diff_density_min         2.43910
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.590
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1728
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0570
_refine_ls_shift/esd_max         0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0660
_cod_data_source_file            jo026381b-2_s4.cif
_cod_data_source_block           master_file_afc7*.xtl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 27 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/a     '
_cod_database_code               4022272