Information card for entry 1506583

Structure parameters

• Chemical name: Ethyl 9,9-diethoxy-3,7-dioxo-5- (phenylcarbamoyl)bicyclo[3.3.1]nonane-2-carboxylate
• Formula: C23 H29 N O7
• Calculated formula: C23 H29 N O7
• SMILES: [C@]12(CC(=C([C@@H](CC(=O)C1)C2(OCC)OCC)C(=O)OCC)O)C(=O)Nc1ccccc1.[C@@]12(CC(=C([C@H](CC(=O)C1)C2(OCC)OCC)C(=O)OCC)O)C(=O)Nc1ccccc1
• 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: 10.5188 ± 0.0012 Å
• b: 14.2466 ± 0.0016 Å
• c: 14.9179 ± 0.0016 Å
• α: 90°
• β: 108.088 ± 0.003°
• γ: 90°
• Cell volume: 2125.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No