α-Amination of Nitrogen Heterocycles: Ring-Fused Aminals
Chen Zhang; Chandra Kanta De; Rudrajit Mal; Daniel Seidel; Journal of the American Chemical Society 130 (2008) 416–417; doi:10.1021/ja077473r

data_4107295
_publ_section_title
;
 \a-Amination of Nitrogen Heterocycles: Ring-Fused Aminals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              416
_journal_page_last               417
_journal_paper_doi               10.1021/ja077473r
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C12 H14 Br2 N2'
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_cell_angle_beta                 108.073(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_b                   7.6856(10)
_cell_length_c                   18.386(2)
_cell_measurement_reflns_used    7369
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.26
_cell_volume                     2462.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    6.557
_exptl_absorpt_correction_T_max  0.532
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
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_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.944
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0405
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0773
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja077473r-file003.cif
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