Information card for entry 4035081

Structure parameters

• Formula: C14 H21 N O3
• Calculated formula: C14 H21 N O3
• SMILES: O[C@H]1[C@@H](N[C@@H](c2ccccc2)C)[C@@H](O)[C@H](O)CC1
• 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: 6.4569 ± 0.0003 Å
• b: 8.3507 ± 0.0003 Å
• c: 25.6234 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1381.6 ± 0.1 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: 0.0294
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for all reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No