Information card for entry 4113112

Structure parameters

• Formula: C25 H24 N2 O6
• Calculated formula: C25 H24 N2 O6
• SMILES: N(=O)(=O)c1cc(C(=O)O[C@H]2[C@](C#Cc3ccccc3)(CC=C)CCCCC2)cc(N(=O)=O)c1.N(=O)(=O)c1cc(C(=O)O[C@@H]2[C@@](C#Cc3ccccc3)(CC=C)CCCCC2)cc(N(=O)=O)c1
• Title of publication: Enantioselective Construction of Carbobicyclic Scaffolds
• Authors of publication: Douglass F. Taber; Yigang He; Ming Xu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 13900 - 13901
• a: 15.3195 ± 0.0013 Å
• b: 7.0515 ± 0.0006 Å
• c: 21.4677 ± 0.0019 Å
• α: 90°
• β: 106.239 ± 0.002°
• γ: 90°
• Cell volume: 2226.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1104
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.294
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No