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_7225702
_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_formula_moiety         'C6 H11 N O2 S2, C2 H6 O S'
_chemical_formula_sum            'C8 H17 N O3 S3'
_chemical_formula_weight         271.41
_chemical_name_systematic        '2-(1,5,3-dithiazepan-3-yl)acetic acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  Olex2 1.2-ac2
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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)
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CrysAlisPro, Agilent Technologies,
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
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SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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;
  1 omega   46.00   97.00   1.0000    5.1200
omega____ theta____ kappa____ phi______ frames
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  2 omega    8.00   63.00   1.0000    5.1200
omega____ theta____ kappa____ phi______ frames
    -       24.2348  -99.0000 -120.0000 55

  3 omega  -37.00   82.00   1.0000    5.1200
omega____ theta____ kappa____ phi______ frames
    -       24.2348    0.0000  150.0000 119
;
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_diffrn_source                   'Enhance (Mo) X-ray Source'
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colourless
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_exptl_crystal_F_000             576.0
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.2249P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                3144
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7225700--7225708.cif.'
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_reflns_odcompleteness_completeness 99.97
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_olex2_submission_special_instructions 'No special instructions were received'
_shelx_res_checksum              12523
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