Information card for entry 7225701

Structure parameters

• Chemical name: 2-(1,5,3-dithiazepan-3-yl)propanoic acid
• Formula: C7 H13 N O2 S2
• Calculated formula: C7 H13 N O2 S2
• SMILES: S1CN(CSCC1)[C@@H](C)C(=O)O
• 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: 6.4993 ± 0.0006 Å
• b: 8.663 ± 0.0006 Å
• c: 8.5034 ± 0.0005 Å
• α: 90°
• β: 104.738 ± 0.007°
• γ: 90°
• Cell volume: 463.02 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200.2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No