Information card for entry 2234996

Structure parameters

• Chemical name: (1<i>S</i>*,5<i>R</i>*)-9-Phenyl-9-azabicyclo[3.3.1]nonan-3-one
• Formula: C14 H17 N O
• Calculated formula: C14 H17 N O
• SMILES: O=C1C[C@@H]2CCC[C@H](C1)N2c1ccccc1
• Title of publication: (1<i>S</i>*,5<i>R</i>*)-9-Phenyl-9-azabicyclo[3.3.1]nonan-3-one
• Authors of publication: Jiang, Zhen-ju; He, Qi; Li, Zhen; Wang, Zhou-yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1691
• a: 9.4028 ± 0.0003 Å
• b: 10.2524 ± 0.0005 Å
• c: 12.0473 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1161.37 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0603
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes