Information card for entry 2234709

Structure parameters

• Chemical name: (1<i>RS</i>,2<i>SR</i>,5<i>SR</i>)-9-Benzyl-2-[(1<i>RS</i>)-1-hydroxybenzyl]- 9-azabicyclo[3.3.1]nonan-3-one
• Formula: C22 H25 N O2
• Calculated formula: C22 H25 N O2
• SMILES: [C@H]12[C@H](C(=O)C[C@H](CCC1)N2Cc1ccccc1)[C@@H](O)c1ccccc1.[C@@H]12[C@@H](C(=O)C[C@@H](CCC1)N2Cc1ccccc1)[C@H](O)c1ccccc1
• Title of publication: (1<i>RS</i>,2<i>SR</i>,5<i>SR</i>)-9-Benzyl-2-[(1<i>RS</i>)-1-hydroxybenzyl]-9-azabicyclo[3.3.1]nonan-3-one from synchrotron data
• Authors of publication: Lazny, Ryszard; Wolosewicz, Karol; Dauter, Zbigniew; Brzezinski, Krzysztof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1367
• a: 14.38 ± 0.003 Å
• b: 9.31 ± 0.0019 Å
• c: 13.27 ± 0.003 Å
• α: 90°
• β: 106.21 ± 0.03°
• γ: 90°
• Cell volume: 1705.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.61992 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes