Information card for entry 2233151

Structure parameters

• Chemical name: (<i>2R</i>)-8-Benzyl-2-[(<i>S</i>)-hydroxy(phenyl)methyl]-8- azabicyclo[3.2.1]octan-3-one
• Formula: C21 H23 N O2
• Calculated formula: C21 H23 N O2
• SMILES: [C@@H]12[C@@H](C(=O)C[C@@H](CC1)N2Cc1ccccc1)[C@H](O)c1ccccc1
• Title of publication: (<i>2R</i>)-8-Benzyl-2-[(<i>S</i>)-hydroxy(phenyl)methyl]-8-azabicyclo[3.2.1]octan-3-one
• Authors of publication: Brzezinski, Krzysztof; Lazny, Ryszard; Sienkiewicz, Michal; Wojtulewski, Sławomir; Dauter, Zbigniew
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o149 - o150
• a: 5.9354 ± 0.0001 Å
• b: 13.3091 ± 0.0002 Å
• c: 22.1511 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1749.82 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0272
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes