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_4022274
_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 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Wed Apr 12 12:02:48 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 94.67(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   6.816(4)
_cell_length_b                   7.926(3)
_cell_length_c                   21.290(4)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      21.69
_cell_measurement_theta_min      18.76
_cell_volume                     1146.4(7)
_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      -0.12392
_diffrn_orient_matrix_UB_12      -0.03993
_diffrn_orient_matrix_UB_13      0.01730
_diffrn_orient_matrix_UB_21      -0.07019
_diffrn_orient_matrix_UB_22      0.00718
_diffrn_orient_matrix_UB_23      -0.04303
_diffrn_orient_matrix_UB_31      0.03720
_diffrn_orient_matrix_UB_32      -0.11946
_diffrn_orient_matrix_UB_33      -0.00837
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  5.99
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3065
_diffrn_reflns_theta_max         27.4879
_diffrn_standards_decay_%        -2.34
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 27.645
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             584.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         -0.57090
_refine_diff_density_min         0.58760
_refine_ls_extinction_coef       20.61359
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.380
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1896
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0310
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0390
_cod_data_source_file            jo026381b-2_s6.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 30 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_database_code               4022274