Information card for entry 2208440

Structure parameters

• Chemical name: 3,7,7a-triepi-Casuarine pentaacetate
• Formula: C18 H25 N O10
• Calculated formula: C18 H25 N O10
• SMILES: [C@@H]12N([C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C)C[C@@H]([C@@H]2OC(=O)C)OC(=O)C
• Title of publication: 3,7,7a-Tri-<i>epi</i>-casuarine pentaacetate
• Authors of publication: Punzo, Francesco; Watkin, David J.; Van Ameijde, Jeroen; Horne, Graeme; Fleet, George W. J.; Wormald, Mark R.; Nash, Robert J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o928 - o930
• a: 9.8357 ± 0.0003 Å
• b: 5.9443 ± 0.0002 Å
• c: 17.2146 ± 0.0006 Å
• α: 90°
• β: 97.6513 ± 0.0012°
• γ: 90°
• Cell volume: 997.51 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.053
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes