Information card for entry 7153281

Structure parameters

• Formula: C24 H28 N2 O8
• Calculated formula: C24 H28 N2 O8
• SMILES: O1[C@H]2[C@]3(C=C[C@@]4(CC[C@@H](OC(=O)c5cc(N(=O)=O)cc(N(=O)=O)c5)[C@@H]4C3(C)C)[C@H]2OC1(C)C)C
• Title of publication: Chemoenzymatic and enantiodivergent routes to 1,2-ring-fused bicyclo[2.2.2]octane and related tricyclic frameworks.
• Authors of publication: Austin, Kerrie A. B.; Elsworth, Jon D.; Banwell, Martin G.; Willis, Anthony C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 751 - 754
• a: 9.1347 ± 0.0006 Å
• b: 6.1641 ± 0.0004 Å
• c: 21.3826 ± 0.0015 Å
• α: 90°
• β: 98.82 ± 0.003°
• γ: 90°
• Cell volume: 1189.76 ± 0.14 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.1111
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1501
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No