Divergent Stereoselectivity in Phosphothreonine (pThr)-Catalyzed Reductive Aminations of 3-Amidocyclohexanones.
Shugrue, Christopher R.; Featherston, Aaron L.; Lackner, Rachel M.; Lin, Angela; Miller, Scott J.; The Journal of organic chemistry 83 (2018) 4491–4504; doi:10.1021/acs.joc.8b00207

data_4034946
_publ_section_title
;
 Divergent Stereoselectivity in Phosphothreonine (pThr)-Catalyzed
 Reductive Aminations of 3-Amidocyclohexanones.
;
_journal_issue                   8
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4491
_journal_page_last               4504
_journal_paper_doi               10.1021/acs.joc.8b00207
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C20 H26 N2 O3 S'
_chemical_formula_sum            'C20 H26 N2 O3 S'
_chemical_formula_weight         374.49
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_cell_length_c                   19.6393(6)
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_cell_volume                     1956.73(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
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_computing_molecular_graphics
; 
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program 
(2009). J. Appl. Cryst., 42, 339-341. 
;
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_diffrn_ambient_temperature      93(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Dectris Pilatus 3R'
_diffrn_measurement_method       \w
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_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.28e (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       Plate
_exptl_crystal_F_000             800
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_exptl_crystal_size_mid          0.120
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+1.1290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6970
_reflns_number_total             8954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b00207_si_004.cif
_cod_data_source_block           007c-17052
_cod_database_code               4034946
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              3800
_shelx_hkl_checksum              10896