Information card for entry 2008898

Structure parameters

• Chemical name: (+)-(2S,7R,9R,10S)-2-Ethenyl-4,4,7- trimethyl-3-(toluene-4-sulfonyl)perhydro-1,3-benzoxazine
• Formula: C20 H29 N O3 S
• Calculated formula: C20 H29 N O3 S
• SMILES: S(=O)(=O)(N1[C@@H](O[C@@H]2C[C@@H](CC[C@H]2C1(C)C)C)C=C)c1ccc(cc1)C
• Title of publication: (+)-(2<i>S</i>,7<i>R</i>,9<i>R</i>,10<i>S</i>)-2-Ethenyl-4,4,7-trimethyl-3-(toluene-4-sulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2<i>H</i>-1,3-benzoxazine
• Authors of publication: Rochon, Fernande D.; Breau, Livain
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 1587 - 1589
• a: 8.843 ± 0.003 Å
• b: 14.085 ± 0.005 Å
• c: 15.638 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1947.8 ± 1.1 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: 0.138
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.081
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for significantly intense reflections: 1.286
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No