Information card for entry 7153733

Structure parameters

• Formula: C27 H36 B F4 N O2
• Calculated formula: C27 H36 B F4 N O2
• Title of publication: Diastereoselective Ireland-Claisen rearrangements of substituted allyl β-amino esters: applications in the asymmetric synthesis of C(5)-substituted transpentacins.
• Authors of publication: Davies, Stephen G.; Fletcher, Ai M.; Lee, James A.; Roberts, Paul M.; Souleymanou, Myriam Y.; Thomson, James E.; Zammit, Charlotte M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 2702 - 2728
• a: 8.93933 ± 0.00011 Å
• b: 14.19427 ± 0.00018 Å
• c: 10.40085 ± 0.00016 Å
• α: 90°
• β: 98.842 ± 0.0013°
• γ: 90°
• Cell volume: 1304.05 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for all reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9882
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No