Intermolecular interactions and chiral crystallization effects in (1,5,3-dithiazepan-3-yl)-alkanoic acids
Tulyabaev, Arthur R.; Mescheryakova, Ekaterina S.; Khabibullina, Guzel R.; Khalilov, Leonard M.; CrystEngComm 18 (2016) 5686–; doi:10.1039/C6CE00708B

data_7225701
_publ_section_title
;
 Intermolecular interactions and chiral crystallization effects in
 (1,5,3-dithiazepan-3-yl)-alkanoic acids
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5686
_journal_paper_doi               10.1039/C6CE00708B
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C7 H13 N O2 S2'
_chemical_formula_sum            'C7 H13 N O2 S2'
_chemical_formula_weight         207.30
_chemical_name_systematic        '2-(1,5,3-dithiazepan-3-yl)propanoic acid'
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'P 2yb'
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Olex2 1.2
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2016-05-17 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
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  1 omega   64.00  100.00   1.0000    3.5900
omega____ theta____ kappa____ phi______ frames
    -       24.0786  178.0000 -120.0000 36

  2 omega  -42.00   82.00   1.0000    3.5900
omega____ theta____ kappa____ phi______ frames
    -       24.0786    0.0000 -120.0000 124

  3 omega   25.00   92.00   1.0000    3.5900
omega____ theta____ kappa____ phi______ frames
    -       24.0786   77.0000   60.0000 67
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colourless
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 Classical Flack method preferred over Parsons because s.u. lower.
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'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 7225700--7225708.cif.'
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