Information card for entry 7212973

Structure parameters

• Formula: C6 H11 N O2 S
• Calculated formula: C6 H11 N O2 S
• SMILES: [C@@H]1(C(=O)NCCS1)[C@@H](C)O
• Title of publication: Synthesis of optically active 3,4,5,6-tetrahydro-2H-1,4-thiazin-3-ones and their benzo analogues by ring transformation of glycidic esters
• Authors of publication: Woydowski, Karsten; Fleischhauer, Jörg; Schiffer, Jan; Liebscher, Jürgen
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 2
• Pages of publication: 149
• a: 5.452 ± 0.012 Å
• b: 7.353 ± 0.006 Å
• c: 19.264 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 772 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0474
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.1317
• Weighted residual factors for significantly intense reflections: 0.1103
• Goodness-of-fit parameter for all reflections: 1.079
• Goodness-of-fit parameter for significantly intense reflections: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No