Information card for entry 2221345

Structure parameters

• Chemical name: (7<i>R</i>,8<i>R</i>,8a<i>S</i>)-8-Hydroxy-7-phenylperhydroindolizin-3-one
• Formula: C14 H17 N O2
• Calculated formula: C14 H17 N O2
• SMILES: O[C@@H]1[C@H](CCN2[C@H]1CCC2=O)c1ccccc1
• Title of publication: (7<i>R</i>,8<i>R</i>,8a<i>S</i>)-8-Hydroxy-7-phenylperhydroindolizin-3-one
• Authors of publication: Švorc, Ľubomír; Vrábel, Viktor; Žúžiová, Jozefína; Bobošíková, Mária; Kožíšek, Jozef
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o895 - o896
• a: 25.3592 ± 0.0004 Å
• b: 16.1467 ± 0.0002 Å
• c: 6.0086 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2460.33 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1145
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes