Information card for entry 4035075

Structure parameters

• Formula: C21 H25 N O
• Calculated formula: C21 H25 N O
• SMILES: O[C@@H]1[C@H](N([C@@H](c2ccccc2)C)Cc2ccccc2)C=CCC1
• Title of publication: Diastereoselective Ammonium-Directed Epoxidation in the Asymmetric Syntheses of Dihydroconduramines (+)-C-2, (-)-C-2, (+)-D-2, (+)-E-2, (+)-F-2, and (-)-F-2.
• Authors of publication: Da Silva Pinto, Solange; Davies, Stephen G.; Fletcher, Ai M.; Roberts, Paul M.; Thomson, James E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 9939 - 9957
• a: 7.6974 ± 0.0003 Å
• b: 8.3857 ± 0.0004 Å
• c: 27.1665 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1753.55 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0485
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.1217
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9998
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No