Information card for entry 7225703

Structure parameters

• Chemical name: 3-(1,5,3-dithiazepan-3-yl)-2-phenylpropanoic acid
• Formula: C13 H17 N O2 S2
• Calculated formula: C13 H17 N O2 S2
• SMILES: S1CN(C(C(=O)O)Cc2ccccc2)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: 10.5874 ± 0.0004 Å
• b: 10.2833 ± 0.0003 Å
• c: 25.2185 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2745.62 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No