Information card for entry 7109565

Structure parameters

• Formula: C31 H35 N O2
• Calculated formula: C31 H35 N O2
• SMILES: O(C(=O)[C@H]([C@H](c1ccccc1)C=C)[C@@H](N([C@H](c1ccccc1)C)Cc1ccccc1)/C=C/C)C
• Title of publication: Asymmetric syntheses of enantiopure C(5)-substituted transpentacins via diastereoselective Ireland-Claisen rearrangements
• Authors of publication: Stephen G. Davies; Ai M. Fletcher; Paul M. Roberts; James E. Thomson; Charlotte M. Zammit
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7037
• a: 7.9925 ± 0.0002 Å
• b: 16.7779 ± 0.0004 Å
• c: 10.6442 ± 0.0003 Å
• α: 90°
• β: 111.582 ± 0.003°
• γ: 90°
• Cell volume: 1327.29 ± 0.07 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: 0.0343
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for all reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9942
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No