Information card for entry 7153730

Structure parameters

• Formula: C29 H33 N O2
• Calculated formula: C29 H33 N O2
• SMILES: O=C(OC(C=C)(C)C)C[C@@H](N(Cc1ccccc1)[C@H](c1ccccc1)C)c1ccccc1
• 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: 10.27494 ± 0.00011 Å
• b: 10.27815 ± 0.0001 Å
• c: 12.21513 ± 0.00016 Å
• α: 90°
• β: 107.27 ± 0.0013°
• γ: 90°
• Cell volume: 1231.85 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for all reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9348
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No