Information card for entry 7151939

Structure parameters

• Chemical name: Methyl 1-(1-(4-methoxybenzoyl)cyclopropanecarbonyl)cyclopropanecarboxylate
• Formula: C17 H18 O5
• Calculated formula: C17 H18 O5
• SMILES: O(c1ccc(cc1)C(=O)C1(CC1)C(=O)C1(CC1)C(=O)OC)C
• Title of publication: Synthesis and characterization of bis-cyclopropanated 1,3,5-tricarbonyl compounds. A combined synthetic, spectroscopic and theoretical study.
• Authors of publication: Rahn, Thomas; Bendrath, Franziska; Hein, Martin; Baumann, Wolfgang; Jiao, Haijun; Börner, Armin; Villinger, Alexander; Langer, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 14
• Pages of publication: 5172 - 5184
• a: 9.4464 ± 0.0003 Å
• b: 8.3079 ± 0.0003 Å
• c: 19.3443 ± 0.0007 Å
• α: 90°
• β: 94.272 ± 0.002°
• γ: 90°
• Cell volume: 1513.92 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No