Information card for entry 2200934

Structure parameters

• Formula: C13 H15 N O3 S
• Calculated formula: C13 H15 N O3 S
• SMILES: S1(N([C@@H](C=CC1)C)C(=O)OCc1ccccc1)=O
• Title of publication: Benzyl (1<i>R</i>*,3<i>S</i>*)-3,6-dihydro-3-methyl-1λ^4^,2-thiazine-2-carboxylate 1-oxide
• Authors of publication: Hansen, Lars Kr.; Bayer, Annette; Gautun, Odd R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o165 - o166
• a: 6.1961 ± 0.0014 Å
• b: 13.613 ± 0.004 Å
• c: 15.842 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1336.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes