Information card for entry 1506580

Structure parameters

• Chemical name: Methyl 5,5-diethoxy-6-(-3-ethoxy-1-nitro-3-oxopropyl)- 1-methyl-2-oxocyclohex-3-enecarboxylate
• Formula: C18 H27 N O9
• Calculated formula: C18 H27 N O9
• 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: 8.978 ± 0.003 Å
• b: 12.641 ± 0.004 Å
• c: 18.581 ± 0.006 Å
• α: 80.985 ± 0.007°
• β: 88.934 ± 0.007°
• γ: 87.825 ± 0.007°
• Cell volume: 2081.1 ± 1.2 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: 0.0528
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No