Asymmetric Redox-Annulation of Cyclic Amines.
Kang, YoungKu; Chen, Weijie; Breugst, Martin; Seidel, Daniel; The Journal of organic chemistry 80 (2015) 9628–9640; doi:10.1021/acs.joc.5b01384

data_4036278
_publ_section_title
;
 Asymmetric Redox-Annulation of Cyclic Amines.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9628
_journal_page_last               9640
_journal_paper_doi               10.1021/acs.joc.5b01384
_journal_volume                  80
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_sum            'C20 H21 Br N2 O2'
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_cell_angle_beta                 90
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_cell_length_c                   33.718(2)
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.87
_cell_measurement_theta_min      2.42
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_min         1.208
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_T_max  0.4334
_exptl_absorpt_correction_T_min  0.3052
_exptl_absorpt_correction_type   multi-scan
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_refine_diff_density_min         -0.302
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_refine_ls_abs_structure_details
; 
 Flack x determined using 1987 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.007(4)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           yk423major_P212121
_cod_original_cell_volume        1814.4(2)
_cod_database_code               4036278
_shelx_estimated_absorpt_t_min   0.378
_shelx_estimated_absorpt_t_max   0.866
_shelxl_version_number           2013-4
_shelx_res_checksum              33190
_shelx_hkl_checksum              31313