Information card for entry 2005977

Structure parameters

• Formula: C11 H11 N O3 S
• Calculated formula: C11 H11 N O3 S
• SMILES: C/C=C/COC1=NS(=O)(=O)c2c1cccc2
• Title of publication: 3-(<i>E</i>)-But-2-enoxy-1,2-benzisothiazole 1,1-Dioxide: Unusual C—O—C Ether Bond Lengths and Reactivity
• Authors of publication: Barkley, J. V.; Cristiano, M. L. S.; Johnstone, R. A. W.; Loureiro, R. M. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 383 - 386
• a: 8.145 ± 0.004 Å
• b: 16.375 ± 0.005 Å
• c: 17.274 ± 0.004 Å
• α: 90°
• β: 92.26 ± 0.03°
• γ: 90°
• Cell volume: 2302.1 ± 1.4 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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 significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.0623
• Goodness-of-fit parameter for significantly intense reflections: 1.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No