Information card for entry 7153734

Structure parameters

• Formula: C31 H35 N O2
• Calculated formula: C31 H35 N O2
• SMILES: OC(=O)[C@@H]([C@@H](N(Cc1ccccc1)[C@H](c1ccccc1)C)/C=C/C)[C@H](Cc1ccccc1)C=C
• 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: 10.7026 ± 0.0007 Å
• b: 15.0868 ± 0.0009 Å
• c: 16.8872 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2726.7 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 2 21 21
• Hall space group symbol: P 2bc 2
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for all reflections: 0.2054
• Weighted residual factors for significantly intense reflections: 0.1998
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9966
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No