Information card for entry 2008395

Structure parameters

• Common name: N-Pentenoyl Sultam
• Chemical name: 3H-3aR,6S,7aS-8,8-Dimethyl-N-[(3S)-3,4-dimethylpent-4-enoyl]-2,2- dioxo-3a-6-methano-4,5,6,7-tetrahydro-2,1-benzisothiazole
• Formula: C17 H27 N O3 S
• Calculated formula: C17 H27 N O3 S
• SMILES: N1(S(=O)(=O)C[C@@]23CC[C@@H](C[C@H]12)C3(C)C)C(=O)C[C@H](C)C(=C)C
• Title of publication: Absolute structure of an <i>N</i>-pentenoyl benzisothiazole
• Authors of publication: Hughes, Andrew B.; Mackay, Maureen F.; McCaffrey, Narelle L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 610 - 612
• a: 7.922 ± 0.002 Å
• b: 8.198 ± 0.002 Å
• c: 26.58 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1726.2 ± 0.7 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: 0.054
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.152
• Weighted residual factors for significantly intense reflections: 0.144
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.047
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No