Information card for entry 4028510

Structure parameters

• Formula: C26 H27 N O5 S
• Calculated formula: C26 H27 N O5 S
• SMILES: S(=O)(=O)(O[C@@H]1[C@H](Oc2c(C1)cc(cc2)C#N)c1ccccc1)C[C@]12C(=O)C[C@H](C1(C)C)CC2
• Title of publication: Kinetic Resolution in Asymmetric Epoxidation using Iminium Salt Catalysis
• Authors of publication: Philip C. Bulman Page; Louise F. Appleby; Yohan Chan; David P. Day; Benjamin R. Buckley; Alexandra M. Z. Slawin; Steven M. Allin; Michael J. McKenzie
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8074 - 8082
• a: 8.0808 ± 0.0018 Å
• b: 10.686 ± 0.004 Å
• c: 14.044 ± 0.005 Å
• α: 86.22 ± 0.03°
• β: 75.19 ± 0.02°
• γ: 79.31 ± 0.02°
• Cell volume: 1151.9 ± 0.7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No