Information card for entry 2214890

Structure parameters

• Chemical name: Diisopropyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate
• Formula: C15 H22 O5
• Calculated formula: C15 H22 O5
• SMILES: O=C1CC(CC(=C1)C)(C(=O)OC(C)C)C(=O)OC(C)C
• Title of publication: Diisopropyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate
• Authors of publication: Bi-Song Wang; Chen Zhang; Li-Ying Yao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3535 - o3535
• a: 12.302 ± 0.003 Å
• b: 8.909 ± 0.003 Å
• c: 14.409 ± 0.006 Å
• α: 90°
• β: 96.859 ± 0.014°
• γ: 90°
• Cell volume: 1567.9 ± 0.9 ų
• Cell temperature: 298 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes