Information card for entry 4027715

Structure parameters

• Chemical name: (3RS,3aSR,8aRS)-1-benzyl-3-phenyloctahydrocyclohepta[b]pyrrol-4(1H)-one
• Formula: C22 H25 N O
• Calculated formula: C22 H25 N O
• SMILES: N1(C[C@@H]([C@H]2C(=O)CCCC[C@H]12)c1ccccc1)Cc1ccccc1.N1(C[C@H]([C@@H]2C(=O)CCCC[C@@H]12)c1ccccc1)Cc1ccccc1
• 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: 17.469 ± 0.004 Å
• b: 5.6816 ± 0.0013 Å
• c: 19.972 ± 0.004 Å
• α: 90°
• β: 115.9 ± 0.02°
• γ: 90°
• Cell volume: 1783.2 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1908
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No