Information card for entry 1506581

Structure parameters

• Chemical name: Ethyl 9,9-diethoxy-3-methyl-7-oxo-6-(phenylcarbamoyl)- 2-oxa-bicyclo[3.3.1]non-3-ene-4-carboxylate
• Formula: C23 H29 N O7
• Calculated formula: C23 H29 N O7
• SMILES: CCOC(=O)C1=C(C)O[C@H]2CC(=C([C@@H]1C2(OCC)OCC)C(=O)Nc1ccccc1)O.CCOC(=O)C1=C(C)O[C@@H]2CC(=C([C@H]1C2(OCC)OCC)C(=O)Nc1ccccc1)O
• 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: 8.672 ± 0.003 Å
• b: 9.175 ± 0.003 Å
• c: 13.996 ± 0.005 Å
• α: 83.3 ± 0.007°
• β: 76.978 ± 0.007°
• γ: 81.591 ± 0.007°
• Cell volume: 1069.2 ± 0.6 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: 0.0414
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No