Information card for entry 2003708

Structure parameters

• Chemical name: (3aRS,9aSR,9bSR)-Octahydro-1H-furo[3',4':4,5]isoxazolo[2,3-a] pyridin-1-one.
• Formula: C9 H13 N O3
• Calculated formula: C9 H13 N O3
• SMILES: [C@H]12ON3CCCC[C@@H]3[C@H]1C(=O)OC2.[C@@H]12ON3CCCC[C@H]3[C@@H]1C(=O)OC2
• Title of publication: Three Lactone Fused Perhydroisoxazolo[2,3-<i>a</i>]pyridines: a Conformational Study
• Authors of publication: Alvarez-Larena, A.; Piniella, J. F.; Cid, P.; de March, P.; Figueredo, M.; Font, J.; Milán, S.; Soria, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1314 - 1319
• a: 8.653 ± 0.001 Å
• b: 11.418 ± 0.005 Å
• c: 18.018 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1780.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.1182
• Weighted residual factors for significantly intense reflections: 0.0968
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for significantly intense reflections: 1.073
• Diffraction radiation wavelength: 0.70926 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No