Information card for entry 2216811

Structure parameters

• Chemical name: 5-Hydroxy-4-methyl-4-azatricyclo[5.2.2.0^2,6^]undec-8-en-3-one
• Formula: C11 H15 N O2
• Calculated formula: C11 H15 N O2
• SMILES: O=C1N([C@H](O)[C@H]2[C@@H]1[C@@H]1CC[C@H]2C=C1)C.O=C1N([C@@H](O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C=C1)C
• Title of publication: 5-Hydroxy-4-methyl-4-azatricyclo[5.2.2.0^2,6^]undec-8-en-3-one
• Authors of publication: Butcher, Ray J.; Jasinski, Jerry P.; Benjamin, Ellis; Hijji, Yousef M.; Benjamin, Earl
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4565 - o4565
• a: 9.0426 ± 0.001 Å
• b: 9.409 ± 0.003 Å
• c: 12.26 ± 0.003 Å
• α: 108.89 ± 0.02°
• β: 91.454 ± 0.013°
• γ: 91.817 ± 0.016°
• Cell volume: 985.7 ± 0.4 ų
• Cell temperature: 203 K
• Ambient diffraction temperature: 203 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.73
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes