Information card for entry 2200852

Structure parameters

• Formula: C13 H17 N O3 S2
• Calculated formula: C13 H17 N O3 S2
• SMILES: S1(N(S(=O)(=O)c2ccc(cc2)C)[C@H](C=C[C@H]1C)C)=O.S1(N(S(=O)(=O)c2ccc(cc2)C)[C@@H](C=C[C@@H]1C)C)=O
• Title of publication: (1<i>R</i>*,3<i>R</i>*,6<i>S</i>*)-3,6-Dihydro-3,6-dimethyl-2-(toluene-4-sulfonyl)-1λ^4^,2-thiazine 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: o198 - o199
• a: 9.8136 ± 0.0016 Å
• b: 12.485 ± 0.002 Å
• c: 11.9359 ± 0.0019 Å
• α: 90°
• β: 103.61 ± 0.014°
• γ: 90°
• Cell volume: 1421.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes