Information card for entry 4027718

Structure parameters

• Chemical name: (3S,3aR,8aS)-3-phenyl-1-[(1R)-1-phenylethyl]octahydrocyclohepta [b]pyrrol-4(1H)-one
• Formula: C48 H64 Br2 N2 O4
• Calculated formula: C48 H64 Br2 N2 O4
• SMILES: [Br-].[Br-].O.CCO.[C@@H]12[NH+]([C@@H](c3ccccc3)C)C[C@H](c3ccccc3)[C@H]1C(=O)CCCC2.[C@@H]12[NH+]([C@@H](c3ccccc3)C)C[C@H](c3ccccc3)[C@H]1C(=O)CCCC2
• Title of publication: Highly Stereoselective and Scalable Synthesis of trans-Fused Octahydrocyclohepta[b]pyrrol-4(1H)-ones via the Aza-Cope-Mannich Rearrangement in Racemic and Enantiopure Forms
• Authors of publication: Dmitry S. Belov; Evgeny R. Lukyanenko; Alexander V. Kurkin; Marina A. Yurovskaya
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10125 - 10134
• a: 10.3917 ± 0.0008 Å
• b: 20.6521 ± 0.0016 Å
• c: 20.2498 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4345.8 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.3058
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 0.635
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No