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_7225700
_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 unk
_chemical_formula_moiety         '0.67(C4 H9 N O S2)'
_chemical_formula_sum            'C2.667 H6 N0.667 O0.667 S1.333'
_chemical_formula_weight         100.84
_chemical_name_systematic        1,5,3-dithiazepan-3-ol
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
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_symmetry_space_group_name_H-M   'P 1'
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  Olex2 1.2-ac2
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2013-07-05 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
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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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_computing_molecular_graphics
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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  -10.00   47.00   1.0000    6.3000
omega____ theta____ kappa____ phi______ frames
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  2 omega -100.00  -32.00   1.0000    6.3000
omega____ theta____ kappa____ phi______ frames
    -      -23.6098  178.0000  150.0000 68

  3 omega    0.00   40.00   1.0000    6.3000
omega____ theta____ kappa____ phi______ frames
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  4 omega  -50.00   47.00   1.0000    6.3000
omega____ theta____ kappa____ phi______ frames
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  5 omega   -6.00   95.00   1.0000    6.3000
omega____ theta____ kappa____ phi______ frames
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  6 omega    4.00   93.00   1.0000    6.3000
omega____ theta____ kappa____ phi______ frames
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  7 omega  -23.00   63.00   1.0000    6.3000
omega____ theta____ kappa____ phi______ frames
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  8 omega   18.00   72.00   1.0000    6.3000
omega____ theta____ kappa____ phi______ frames
    -       24.3911   57.0000  120.0000 54

  9 omega   36.00   66.00   1.0000    6.3000
omega____ theta____ kappa____ phi______ frames
    -       24.3911  -99.0000  -60.0000 30

 10 omega   -5.00   89.00   1.0000    6.3000
omega____ theta____ kappa____ phi______ frames
    -       24.3911   77.0000 -180.0000 94
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
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_diffrn_radiation_monochromator  graphite
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_diffrn_source                   'Enhance (Mo) X-ray Source'
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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            colorless
_exptl_crystal_density_diffrn    1.4353
_exptl_crystal_F_000             160.5417
_exptl_crystal_recrystallization_method 'hexane, ethylacetate, chloroforme'
_refine_diff_density_max         0.287669
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_refine_diff_density_rms         0.054512
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.46(11)
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106929
_refine_ls_R_factor_all          0.044094
_refine_ls_R_factor_gt           0.035372
_refine_ls_shift/su_max          9.7732
_refine_ls_shift/su_mean         1.0583
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.0384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.110300
_reflns_Friedel_coverage         0.768
_reflns_limit_h_max              9
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_cod_depositor_comments
'Adding full bibliography for 7225700--7225708.cif.'
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