Information card for entry 4031119

Structure parameters

• Formula: C13 H17 N O2
• Calculated formula: C13 H17 N O2
• SMILES: O1[C@H]2[C@@H]1[C@@H](O)CC[C@H]2NCc1ccccc1.O1[C@@H]2[C@H]1[C@H](O)CC[C@@H]2NCc1ccccc1
• 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: 9.722 ± 0.0002 Å
• b: 10.9729 ± 0.0002 Å
• c: 21.2502 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2266.94 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections: 0.1121
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9293
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No