Information card for entry 7225700

Structure parameters

• Chemical name: 1,5,3-dithiazepan-3-ol
• Formula: C2.667 H6 N0.667 O0.667 S1.333
• Calculated formula: C2.66667 H6 N0.666667 O0.666667 S1.33333
• SMILES: S1CCSCN(O)C1
• Title of publication: Intermolecular interactions and chiral crystallization effects in (1,5,3-dithiazepan-3-yl)-alkanoic acids
• Authors of publication: Tulyabaev, Arthur R.; Mescheryakova, Ekaterina S.; Khabibullina, Guzel R.; Khalilov, Leonard M.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 30
• Pages of publication: 5686
• a: 6.5991 ± 0.0007 Å
• b: 6.9097 ± 0.0007 Å
• c: 8.2602 ± 0.0009 Å
• α: 109.839 ± 0.01°
• β: 95.545 ± 0.009°
• γ: 94.714 ± 0.008°
• Cell volume: 349.97 ± 0.07 ų
• Ambient diffraction temperature: 293.2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.044094
• Residual factor for significantly intense reflections: 0.035372
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.10693
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No