Information card for entry 7225704

Structure parameters

• Chemical name: (S)-(+)-2-(1,5,3-dithiazepan-3-yl)-4-methylpentanoic acid
• Formula: C10 H19 N O2 S2
• Calculated formula: C10 H19 N O2 S2
• SMILES: S1CCSCN([C@H](C(=O)O)CC(C)C)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: 10.6926 ± 0.0006 Å
• b: 10.9871 ± 0.0007 Å
• c: 21.4364 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2518.4 ± 0.3 ų
• Cell temperature: 200.19 ± 0.1 K
• Ambient diffraction temperature: 200.19 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No