Information card for entry 4031121

Structure parameters

• Formula: C20 H21 N O2
• Calculated formula: C20 H21 N O2
• SMILES: [C@@H]1(CC[C@H]([C@@H]2O[C@H]12)N(Cc1ccccc1)Cc1ccccc1)O.[C@H]1(CC[C@@H]([C@H]2O[C@@H]12)N(Cc1ccccc1)Cc1ccccc1)O
• Title of publication: Syntheses of Dihydroconduramines (±)-B-1, (±)-E-1, and (±)-F-1 via Diastereoselective Epoxidation of N-Protected 4-Aminocyclohex-2-en-1-ols.
• Authors of publication: Brennan, Méabh B; Csatayová, Kristína; Davies, Stephen G.; Fletcher, Ai M.; Green, William D.; Lee, James A.; Roberts, Paul M.; Russell, Angela J.; Thomson, James E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 13
• Pages of publication: 6609 - 6618
• a: 12.1751 ± 0.0002 Å
• b: 9.859 ± 0.0001 Å
• c: 14.8593 ± 0.0002 Å
• α: 90°
• β: 111.057 ± 0.0006°
• γ: 90°
• Cell volume: 1664.52 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections: 0.2218
• Weighted residual factors for significantly intense reflections: 0.2207
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No