Information card for entry 2003710

Structure parameters

• Chemical name: (5aRS,11aRS,11bRS)-Decahydro-1H-oxepino[3',4':4,5]isoxazolo[2,3-a]pyridin-1-one
• Formula: C11 H17 N O3
• Calculated formula: C11 H17 N O3
• SMILES: [C@H]12ON3CCCC[C@@H]3[C@H]1C(=O)OCCC2.[C@@H]12ON3CCCC[C@H]3[C@@H]1C(=O)OCCC2
• 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: 6.0456 ± 0.0007 Å
• b: 16.735 ± 0.003 Å
• c: 10.786 ± 0.002 Å
• α: 90°
• β: 98.84 ± 0.01°
• γ: 90°
• Cell volume: 1078.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections: 0.1005
• Weighted residual factors for significantly intense reflections: 0.0879
• Goodness-of-fit parameter for all reflections: 1.089
• Goodness-of-fit parameter for significantly intense reflections: 1.092
• Diffraction radiation wavelength: 0.70926 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No