Information card for entry 7225705

Structure parameters

• Chemical name: 2-(1,5,3-dithiazepan-3-yl)butanoic acid
• Formula: C8 H15 N O2 S2
• Calculated formula: C8 H15 N O2 S2
• SMILES: S1CN(CCCC(=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: 5.0968 ± 0.0003 Å
• b: 6.7869 ± 0.0003 Å
• c: 16.636 ± 0.001 Å
• α: 78.801 ± 0.005°
• β: 87.344 ± 0.005°
• γ: 69.141 ± 0.005°
• Cell volume: 527.34 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No