Information card for entry 2011070

Structure parameters

• Chemical name: N-Phenyl-8-oxa-9-aza-1,4,4-trimethylbicyclo[3.2.2]non-6-en-one
• Formula: C16 H19 N O2
• Calculated formula: C16 H19 N O2
• SMILES: O1N([C@@H]2C=C[C@]1(C(=O)CC2(C)C)C)c1ccccc1.O1N([C@H]2C=C[C@@]1(C(=O)CC2(C)C)C)c1ccccc1
• Title of publication: 1,4,4-Trimethyl-9-phenyl-8-oxa-9-azabicyclo[3.2.2]non-6-en-2-one
• Authors of publication: Russi, Silvia; Pardo, Helena; Heinzen, Horacio; Dias, Eduardo; Moyna, Patrick; Mariezcurrena, Raúl A.; Suescun, Leopoldo; Mombrú, Alvaro W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 672 - 673
• a: 10.417 ± 0.003 Å
• b: 8.263 ± 0.002 Å
• c: 16.5049 ± 0.0012 Å
• α: 90°
• β: 92.746 ± 0.011°
• γ: 90°
• Cell volume: 1419 ± 0.5 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: 0.0989
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes