Information card for entry 8102345

Structure parameters

• Chemical name: 2,3,6a,9-tetrahydro-1H-6,9-methanopyrrolo[2,1-i][2,1]benzisothiazol-10(6H)-one 5,5-dioxide
• Formula: C11 H13 N O3 S
• Calculated formula: C11 H13 N O3 S
• Title of publication: Crystal structure of 2,3,6a,9-tetrahydro-1H-6,9-methanopyrrolo[2,1-i][2,1]benzisothiazol-10(6H)-one 5,5-dioxide, C11H13NO3S
• Authors of publication: Huan Liang; Sylvain Canesi; Brian O. Patrick; Marco A. Ciufolini
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 1
• Pages of publication: 83
• a: 11.5644 ± 0.0017 Å
• b: 16.574 ± 0.002 Å
• c: 12.1519 ± 0.0019 Å
• α: 90°
• β: 116.832 ± 0.006°
• γ: 90°
• Cell volume: 2078.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No