Information card for entry 4035073

Structure parameters

• Formula: C20 H25 N O3
• Calculated formula: C20 H25 N O3
• SMILES: O[C@H]1[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H](O)[C@H](O)CC1.O[C@H]1[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H](O)CC[C@@H]1O
• 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: 11.06116 ± 0.00015 Å
• b: 12.025 ± 0.0002 Å
• c: 12.97101 ± 0.00018 Å
• α: 90°
• β: 92.7666 ± 0.0013°
• γ: 90°
• Cell volume: 1723.27 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9982
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No