Information card for entry 1506579

Structure parameters

• Chemical name: Methyl 5,5-diethoxy-6-(-3-ethoxy-1-nitro-3-oxopropyl)- 2-hydroxycyclohexa-1,3-dienecarboxylate
• Formula: C17 H25 N O9
• Calculated formula: C17 H25 N O9
• SMILES: C1(=C([C@H](C(C=C1)(OCC)OCC)[C@H](N(=O)=O)CC(=O)OCC)C(=O)OC)O.C1(=C([C@@H](C(C=C1)(OCC)OCC)[C@@H](N(=O)=O)CC(=O)OCC)C(=O)OC)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: 7.724 ± 0.003 Å
• b: 8.59 ± 0.003 Å
• c: 14.83 ± 0.005 Å
• α: 82.446 ± 0.008°
• β: 77.047 ± 0.007°
• γ: 77.608 ± 0.007°
• Cell volume: 933 ± 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: 0.0469
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No