Information card for entry 4020508

Structure parameters

• Formula: C14 H18 N O3 S
• Calculated formula: C14 H18 N O3 S
• SMILES: S1(=O)(=O)N[C@@H]2[C@](O)(c3c1cccc3)CCCCCC2.S1(=O)(=O)N[C@H]2[C@@](O)(c3c1cccc3)CCCCCC2
• Title of publication: Synthesis of 2H-1,2-Benzothiazine 1,1-Dioxides via Heteroannulation Reactions of 2-Iodobenzenesulfonamide with Ketone Enolates under S~RN1~ Conditions
• Authors of publication: William J. Layman, Jr.; Thomas D. Greenwood; Aaron L. Downey; James F. Wolfe
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 9147 - 9155
• a: 9.4064 ± 0.0008 Å
• b: 11.4106 ± 0.0008 Å
• c: 12.0893 ± 0.001 Å
• α: 90°
• β: 97.524 ± 0.007°
• γ: 90°
• Cell volume: 1286.4 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No