Neighboring Group Participation by Sulfonamido Nitrogen
Nicolas Proust; Judith C. Gallucci; Leo A. Paquette; Journal of Organic Chemistry 73 (2008) 6279–6282; doi:10.1021/jo800952m

data_4023614
_publ_section_title
;
 Neighboring Group Participation by Sulfonamido Nitrogen
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6279
_journal_page_last               6282
_journal_paper_doi               10.1021/jo800952m
_journal_volume                  73
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H23 Br N2 O4 S2'
_chemical_formula_sum            'C24 H23 Br N2 O4 S2'
_chemical_formula_weight         547.47
_chemical_name_common            'Paquette 1629a'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-04-08T11:20:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                65.429(1)
_cell_angle_beta                 85.260(1)
_cell_angle_gamma                78.033(1)
_cell_formula_units_Z            2
_cell_length_a                   9.0928(1)
_cell_length_b                   12.0414(2)
_cell_length_c                   12.3296(2)
_cell_measurement_reflns_used    5449
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     1201.03(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.764916E-1
_diffrn_orient_matrix_UB_12      -0.687109E-1
_diffrn_orient_matrix_UB_13      -0.454574E-1
_diffrn_orient_matrix_UB_21      -0.730458E-1
_diffrn_orient_matrix_UB_22      -0.155782E-1
_diffrn_orient_matrix_UB_23      -0.554569E-1
_diffrn_orient_matrix_UB_31      0.495127E-1
_diffrn_orient_matrix_UB_32      0.702612E-1
_diffrn_orient_matrix_UB_33      -0.23776E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33157
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.29
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.919
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+0.6239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                4568
_reflns_number_total             5485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800952m-file003.cif
_cod_data_source_block           Paquette1629a
_cod_database_code               4023614