Amine Oxidative N-Dealkylation via Cupric Hydroperoxide Cu-OOH Homolytic Cleavage Followed by Site-Specific Fenton Chemistry.
Kim, Sunghee; Ginsbach, Jake W.; Lee, Jung Yoon; Peterson, Ryan L.; Liu, Jeffrey J.; Siegler, Maxime A.; Sarjeant, Amy A.; Solomon, Edward I.; Karlin, Kenneth D.; Journal of the American Chemical Society 137 (2015) 2867–2874; doi:10.1021/ja508371q

data_4123470
_publ_section_title
;
 Amine Oxidative N-Dealkylation via Cupric Hydroperoxide Cu-OOH Homolytic
 Cleavage Followed by Site-Specific Fenton Chemistry.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2867
_journal_page_last               2874
_journal_paper_doi               10.1021/ja508371q
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C36 H39 Cl Cu N5 O6, Cl O4'
_chemical_formula_sum            'C36 H39 Cl2 Cu N5 O10'
_chemical_formula_weight         836.16
_space_group_crystal_system      monoclinic
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_symmetry_space_group_name_Hall  '-P 2yn'
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
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_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       plate
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_refine_ls_number_reflns         8509
_refine_ls_number_restraints     256
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+5.3182P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6591
_reflns_number_total             8509
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1H,OMe
_cod_depositor_comments          'Adding full bibliography for 4123470.cif.'
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_shelxl_version_number           2013-2
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