Information card for entry 4027719

Structure parameters

• Chemical name: (1S,2R)-2-{[(1S)-1-phenylethyl]amino}-1-(phenylethynyl)cyclohexanol
• Formula: C22 H25 N O
• Calculated formula: C22 H25 N O
• SMILES: [C@]1(O)(CCCC[C@H]1N[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: 9.667 ± 0.003 Å
• b: 12.211 ± 0.003 Å
• c: 32.485 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3834.7 ± 1.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1008
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No