Information card for entry 7225702

Structure parameters

• Chemical name: 2-(1,5,3-dithiazepan-3-yl)acetic acid
• Formula: C8 H17 N O3 S3
• Calculated formula: C8 H17 N O3 S3
• SMILES: S(=O)(C)C.S1CN(CC(=O)O)CSCC1
• 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: 6.58182 ± 0.00017 Å
• b: 16.4019 ± 0.0004 Å
• c: 11.5843 ± 0.0004 Å
• α: 90°
• β: 98.923 ± 0.003°
• γ: 90°
• Cell volume: 1235.44 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No