Information card for entry 1506582

Structure parameters

• Chemical name: Ethyl 9,9-dimethoxy-6-(2-nitrophenyl)-3,7- dioxobicyclo[3.3.1]nonane-2-carboxylate
• Formula: C20 H23 N O8
• Calculated formula: C20 H23 N O8
• SMILES: [C@@H]12[C@H](C(=O)C[C@@H](C(=C(C1)O)C(=O)OCC)C2(OC)OC)c1c(N(=O)=O)cccc1.[C@H]12[C@@H](C(=O)C[C@H](C(=C(C1)O)C(=O)OCC)C2(OC)OC)c1c(N(=O)=O)cccc1
• Title of publication: Regioselective single and double conjugate additions to substituted cyclohexa-2,5-dienone monoacetals.
• Authors of publication: Grecian, Scott; Wrobleski, Aaron D.; Aubé, Jeffrey
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 15
• Pages of publication: 3167 - 3170
• a: 8.4839 ± 0.0012 Å
• b: 11.9599 ± 0.0018 Å
• c: 19.058 ± 0.003 Å
• α: 74.294 ± 0.003°
• β: 89.534 ± 0.004°
• γ: 89.004 ± 0.004°
• Cell volume: 1861.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0443
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No