Modular Functionalization of Allenes to Aminated Stereotriads
Christopher S. Adams; Luke A. Boralsky; Ilia A. Guzei; Jennifer M. Schomaker; Journal of the American Chemical Society 134 (2012) 10807–10810; doi:10.1021/ja304859w

data_4118203
_publ_contact_author_address
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI  53706
USA
;
_publ_contact_author_email       iguzei@chem.wisc.edu
_publ_contact_author_fax         608-262-0381
_publ_contact_author_name
;
Guzei, Ilia A. 
;
_publ_contact_author_phone       608-263-4694
_publ_section_title
;
 Modular Functionalization of Allenes to Aminated Stereotriads
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10807
_journal_page_last               10810
_journal_paper_doi               10.1021/ja304859w
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C12 H22 Br N O5 S'
_chemical_formula_sum            'C12 H22 Br N O5 S'
_chemical_formula_weight         372.28
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
manual editing of the CIF file 
created by SHELXTL Ver. 6.10
and processed with modiCIfer-03272007. 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
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_cell_length_b                   10.0196(18)
_cell_length_c                   22.790(2)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.4165
_cell_measurement_theta_min      3.8792
_cell_volume                     3172.0(8)
_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
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_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.50\% \w and 0.5 \% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         69.51
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    4.932
_exptl_absorpt_correction_T_max  0.7117
_exptl_absorpt_correction_T_min  0.1583
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2007)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2956
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0376P)^2^+5.6705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                2586
_reflns_number_total             2956
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja304859w_si_004.cif
_cod_data_source_block           schomaker10
_cod_original_sg_symbol_Hall     '-P 2ac 2ab  '
_cod_original_sg_symbol_H-M      'P b c a '
_cod_database_code               4118203