Information card for entry 2235538

Structure parameters

• Chemical name: (1<i>R</i>,3<i>R</i>,3a<i>S</i>,8a<i>R</i>)-4-Oxo-3-phenyl-1-[(1<i>R</i>)- 1-phenylethyl]decahydrocyclohepta[<i>b</i>]pyrrol-1-ium bromide
• Formula: C23 H28 Br N O
• Calculated formula: C23 H28 Br N O
• SMILES: [Br-].[NH+]1(C[C@@H](c2ccccc2)[C@@H]2C(=O)CCCC[C@@H]12)[C@H](C)c1ccccc1
• Title of publication: (1<i>R</i>,3<i>R</i>,3a<i>S</i>,8a<i>R</i>)-4-Oxo-3-phenyl-1-[(1<i>R</i>)-1-phenylethyl]decahydrocyclohepta[<i>b</i>]pyrrol-1-ium bromide
• Authors of publication: Rybakov, Victor B.; Belov, Dmitry S.; Lukyanenko, Evgeny R.; Kurkin, Alexander V.; Yurovskaya, Marina A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2227
• a: 6.7996 ± 0.0004 Å
• b: 13.3136 ± 0.0008 Å
• c: 11.3167 ± 0.0008 Å
• α: 90°
• β: 94.449 ± 0.005°
• γ: 90°
• Cell volume: 1021.38 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No