Information card for entry 4035080

Structure parameters

• Formula: C22 H28 Cl3 N O3
• Calculated formula: C22 H28 Cl3 N O3
• SMILES: ClC(Cl)Cl.O[C@H]1[C@@H](N(Cc2ccccc2)[C@H](C)c2ccccc2)[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: 6.1718 ± 0.0012 Å
• b: 8.9442 ± 0.0008 Å
• c: 19.711 ± 0.002 Å
• α: 90°
• β: 91.81 ± 0.015°
• γ: 90°
• Cell volume: 1087.5 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.1248
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0051
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No