Information card for entry 7153732

Structure parameters

• Formula: C34.5 H36 N O2.5
• Calculated formula: C34.5 H36 N O2.5
• SMILES: OC(=O)[C@H]([C@@H](N([C@H](c1ccccc1)C)Cc1ccccc1)c1ccccc1)[C@@H](c1ccccc1)C=C.O=C(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: 12.315 ± 0.0001 Å
• b: 15.4817 ± 0.0002 Å
• c: 29.8308 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5687.45 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections: 0.1179
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9978
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No