Information card for entry 1507026

Structure parameters

• Formula: C12 H15 N O2 S
• Calculated formula: C12 H15 N O2 S
• SMILES: O=C1SCCCN1Cc1ccc(cc1)OC
• Title of publication: Highly regioselective synthesis of tetrahydro-2H-1,3-thiazin-2-ones via rhodium-catalyzed carbonylation of N-alkylisothiazolidines.
• Authors of publication: Dong, Chune; Alper, Howard
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 20
• Pages of publication: 3489 - 3492
• a: 21.64 ± 0.003 Å
• b: 5.7416 ± 0.0007 Å
• c: 9.5059 ± 0.0012 Å
• α: 90°
• β: 92.236 ± 0.002°
• γ: 90°
• Cell volume: 1180.2 ± 0.3 ų
• Cell temperature: 206 ± 2 K
• Ambient diffraction temperature: 206 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No