Information card for entry 2018821

Structure parameters

• Chemical name: (±)-<i>exo</i>,<i>anti</i>-(1<i>RS</i>,2<i>SR</i>,5<i>SR</i>)-8-Benzyl-2- [(<i>RS</i>)-(4-bromophenyl)(hydroxy)methyl]-8-azabicyclo[3.2.1]octan-3-one
• Formula: C21 H22 Br N O2
• Calculated formula: C21 H22 Br N O2
• SMILES: [C@H]12[C@H](C(=O)C[C@H](CC1)N2Cc1ccccc1)[C@H](c1ccc(cc1)Br)O.[C@@H]12[C@@H](C(=O)C[C@@H](CC1)N2Cc1ccccc1)[C@@H](c1ccc(cc1)Br)O
• Title of publication: Relative configuration, absolute configuration and absolute structure of three isomeric 8-benzyl-2-[(4-bromophenyl)(hydroxy)methyl]-8-azabicyclo[3.2.1]octan-3-ones
• Authors of publication: Brzezinski, Krzysztof; Lazny, Ryszard; Nodzewska, Aneta; Sidorowicz, Katarzyna
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 303 - 306
• a: 9.0968 ± 0.0004 Å
• b: 32.068 ± 0.0018 Å
• c: 6.1711 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1800.21 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes