The effect of amino acid backbone length on molecular packing: crystalline tartrates of glycine, β-alanine, γ-aminobutyric acid (GABA) and <small>DL</small>-α-aminobutyric acid (AABA)
Losev, Evgeniy; Boldyreva, Elena; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229617017909

data_2020946
_publ_section_title
;
 The effect of amino acid backbone length on molecular packing:
 crystalline tartrates of glycine, \b-alanine, \g-aminobutyric acid (GABA)
 and <small>DL</small>-\a-aminobutyric acid (AABA)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617017909
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'C4 H5.5 O6, C3 H7.5 N O2'
_chemical_formula_sum            'C7 H13 N O8'
_chemical_formula_weight         239.18
_chemical_name_common            'Beta-alanine-DL-tartaric acid (1:1) (III)'
_chemical_name_systematic        'Beta-alanine-DL-tartaric acid (1:1) (III)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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  1 omega  -76.00  -35.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0467 -178.0000  150.0000 41

  2 omega   38.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0467 -138.0000   67.0000 51

  3 omega -105.00   26.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5155  -37.0000 -180.0000 131

  4 omega -120.00  -79.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5155  -99.0000  -90.0000 41

  5 omega -115.00  -79.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5155  -57.0000   90.0000 36

  6 omega  -42.00   80.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5155   77.0000  120.0000 122

  7 omega  -70.00   64.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5155   57.0000  -90.0000 134

  8 omega  -53.00   13.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5155  -57.0000   90.0000 66

  9 omega -126.00  -81.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5155  -99.0000 -150.0000 45

 10 omega  -88.00    1.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5155  -77.0000   30.0000 89
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
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'w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.2431P] where P=(Fo^2^+2Fc^2^)/3'
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;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2. Others
 Fixed Sof: H6(0.5) H8(0.5)
3.a Ternary CH refined with riding coordinates:
 C3(H3A), C2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B)
3.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
3.d Idealised tetrahedral OH refined as rotating group:
 O6(H6), O4(H4), O1(H1), O8(H8)
;
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