Self-Organization Ability of Chiral N(α)-Substituted, N(β)-Boc Protected α-Hydrazinoacetamides in the Crystal and Solution States.
Moussodia, Ralph-Olivier; Romero, Eugénie; Wenger, Emmanuel; Jamart-Grégoire, Brigitte; Acherar, Samir; The Journal of organic chemistry 82 (2017) 9937–9945; doi:10.1021/acs.joc.7b01004

data_4032874
_publ_section_title
;
 Self-Organization Ability of Chiral N(\a)-Substituted, N(\b)-Boc
 Protected \a-Hydrazinoacetamides in the Crystal and Solution States.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9937
_journal_page_last               9945
_journal_paper_doi               10.1021/acs.joc.7b01004
_journal_volume                  82
_journal_year                    2017
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C12 H25 N3 O3'
_chemical_formula_sum            'C12 H25 N3 O3'
_chemical_formula_weight         259.35
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2016-06-13
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Olex2 1.2
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;
2016-06-13 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
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CrysAlisPro, Oxford Diffraction Ltd.,
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(compiled Oct 25 2010,18:11:34)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
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_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_av_unetI/netI     0.0140
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CrysAlisPro, Oxford Diffraction Ltd.,
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'clear colourless'
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'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
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'w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+0.5044P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
'Adding full bibliography for 4032872--4032874.cif.'
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               4032874
_reflns_odcompleteness_completeness 95.03
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
3. Others
 Sof(H1A)=Sof(H3Aa)=Sof(H3Ab)=Sof(H2Aa)=Sof(H2Ab)=Sof(H2Ac)=Sof(H3Ac)=
 Sof(H3Ad)=Sof(H3Ae)=Sof(H4Aa)=Sof(H4Ab)=Sof(H4Ac)=Sof(H6Aa)=Sof(H6Ab)=
 Sof(H6Ac)=Sof(H7A)=Sof(H8Aa)=Sof(H8Ab)=Sof(H9A)=Sof(H10d)=Sof(H10e)=Sof(H10f)=
 Sof(H11d)=Sof(H11e)=Sof(H11f)=Sof(H1A)=Sof(H3Aa)=Sof(H3Ab)=Sof(H2Aa)=Sof(H2Ab)=
 Sof(H2Ac)=Sof(H3Ac)=Sof(H3Ad)=Sof(H4Aa)=Sof(H4Ab)=Sof(H4Ac)=Sof(H6Aa)=
 Sof(H6Ab)=Sof(H6Ac)=Sof(H7A)=Sof(H8Aa)=Sof(H8Ab)=Sof(H9A)=Sof(H10d)=Sof(H10e)=
 Sof(H10f)=Sof(H11d)=Sof(H11e)=Sof(H11f)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(N1A)=
 Sof(H1A)=Sof(N2A)=Sof(N3A)=Sof(H3Aa)=Sof(H3Ab)=Sof(C1A)=Sof(C2A)=Sof(H2Aa)=
 Sof(H2Ab)=Sof(H2Ac)=Sof(C3A)=Sof(H3Ac)=Sof(H3Ad)=Sof(H3Ae)=Sof(C4A)=Sof(H4Aa)=
 Sof(H4Ab)=Sof(H4Ac)=Sof(C5A)=Sof(C6A)=Sof(H6Aa)=Sof(H6Ab)=Sof(H6Ac)=Sof(C7A)=
 Sof(H7A)=Sof(C8A)=Sof(H8Aa)=Sof(H8Ab)=Sof(C9A)=Sof(H9A)=Sof(C10J)=Sof(H10d)=
 Sof(H10e)=Sof(H10f)=Sof(C11A)=Sof(H11d)=Sof(H11e)=Sof(H11f)=Sof(C12A)=1-FVAR(1)
 Sof(H1)=Sof(H3a)=Sof(H3b)=Sof(H2a)=Sof(H2b)=Sof(H2c)=Sof(H4a)=Sof(H4b)=
 Sof(H4c)=Sof(H6a)=Sof(H6b)=Sof(H6c)=Sof(H7)=Sof(H8a)=Sof(H8b)=Sof(H9)=
 Sof(H10a)=Sof(H10b)=Sof(H10c)=Sof(H11a)=Sof(H11b)=Sof(H11c)=Sof(H1)=Sof(H3a)=
 Sof(H3b)=Sof(H2a)=Sof(H2b)=Sof(H2c)=Sof(H3c)=Sof(H3d)=Sof(H3e)=Sof(H4a)=
 Sof(H4b)=Sof(H4c)=Sof(H6a)=Sof(H6b)=Sof(H6c)=Sof(H7)=Sof(H8a)=Sof(H8b)=Sof(H9)=
 Sof(H10a)=Sof(H10b)=Sof(H10c)=Sof(H11a)=Sof(H11b)=Sof(H11c)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(N1)=Sof(H1)=Sof(N2)=Sof(N3)=Sof(H3a)=Sof(H3b)=Sof(C1)=Sof(C2)=
 Sof(H2a)=Sof(H2b)=Sof(H2c)=Sof(C3)=Sof(H3c)=Sof(H3d)=Sof(H3e)=Sof(C4)=Sof(H4a)=
 Sof(H4b)=Sof(H4c)=Sof(C5)=Sof(C6)=Sof(H6a)=Sof(H6b)=Sof(H6c)=Sof(C7)=Sof(H7)=
 Sof(C8)=Sof(H8a)=Sof(H8b)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10a)=Sof(H10b)=
 Sof(H10c)=Sof(C11)=Sof(H11a)=Sof(H11b)=Sof(H11c)=Sof(C12)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C9(H9), C7A(H7A), C9A(H9A), C7'(H7'), C9'(H9')
4.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C8A(H8Aa,H8Ab), C8'(H8'a,H8'b)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N1A(H1A), N1'(H1')
4.d X=CH2 refined with riding coordinates:
 N3(H3a,H3b), N3A(H3Aa,H3Ab), N3'(H3'a,H3'b)
4.e Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3c,H3d,H3e), C4(H4a,H4b,H4c), C6(H6a,H6b,H6c), C10(H10a,
 H10b,H10c), C11(H11a,H11b,H11c), C2A(H2Aa,H2Ab,H2Ac), C3A(H3Ac,H3Ad,H3Ae),
 C4A(H4Aa,H4Ab,H4Ac), C6A(H6Aa,H6Ab,H6Ac), C10J(H10d,H10e,H10f), C11A(H11d,H11e,
 H11f), C2'(H2'a,H2'b,H2'c), C3'(H3'c,H3'd,H3'e), C4'(H4'a,H4'b,H4'c), C6'(H6'a,
 H6'b,H6'c), C10'(H10g,H10h,H10i), C11'(H11g,H11h,H11i)
;
_olex2_date_sample_data_collection 2011-10-06
_olex2_date_sample_submission    2011-10-05
_olex2_submission_special_instructions 'No special instructions were received'