Information card for entry 7153726

Structure parameters

• Formula: C27 H29 N O2
• Calculated formula: C27 H29 N O2
• SMILES: O(C(=O)[C@@H](CC=C)[C@@H](N(Cc1ccccc1)Cc1ccccc1)c1ccccc1)C.O(C(=O)[C@H](CC=C)[C@H](N(Cc1ccccc1)Cc1ccccc1)c1ccccc1)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: 10.0503 ± 0.0002 Å
• b: 10.952 ± 0.0002 Å
• c: 11.2054 ± 0.0003 Å
• α: 74.3842 ± 0.0008°
• β: 68.6115 ± 0.0008°
• γ: 80.1552 ± 0.0012°
• Cell volume: 1102.4 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections: 0.109
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9333
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No