Information card for entry 4027717

Structure parameters

• Chemical name: (1S,2R)-2-{[(1R)-1-phenylethyl]amino}-1-(phenylethynyl)cyclohexanol hydrobromide
• Formula: C22 H26 Br N O
• Calculated formula: C22 H26 Br N O
• SMILES: [Br-].[C@]1(O)(CCCC[C@H]1[NH2+][C@@H](c1ccccc1)C)C#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: 9.8448 ± 0.0011 Å
• b: 10.711 ± 0.0018 Å
• c: 10.5116 ± 0.0017 Å
• α: 90°
• β: 115 ± 0.01°
• γ: 90°
• Cell volume: 1004.6 ± 0.3 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: 0.0395
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No