Information card for entry 8102255

Structure parameters

• Chemical name: N-((2aR,2a^1^S,3S,5aS,7R)-3,7-dihydroxy-2a,2a^1^,3,5a,6, 7-hexahydroindeno[1,7-cd]isoxazol-5a-yl)acetamide
• Formula: C11 H14 N2 O4
• Calculated formula: C11 H14 N2 O4
• SMILES: C1=C[C@@H]([C@H]2[C@H]3[C@@]1(C[C@H](C3=NO2)O)NC(=O)C)O
• Title of publication: Crystal structure of N-((2aR,2a1S,3S,5aS,7R)-3,7-dihydroxy-2a,2a1,3,5a,6,7-hexahydroindeno[1,7-cd]-isoxazol-5a-yl)acetamide, C11H14N2O4
• Authors of publication: Brian O. Patrick; Brian A. Mendelsohn; Marco A. Ciufolini
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 3
• Pages of publication: 203
• a: 7.1918 ± 0.0011 Å
• b: 9.569 ± 0.0014 Å
• c: 14.822 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1020 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No