Information card for entry 4024024

Structure parameters

• Chemical name: dimethyl 4-tert-butyl-4-[(2,2-dimethylpropanoyl)oxy]-2,5-heptadiynedioate
• Formula: C18 H24 O6
• Calculated formula: C18 H24 O6
• SMILES: O=C(OC)C#CC(OC(=O)C(C)(C)C)(C#CC(=O)OC)C(C)(C)C
• Title of publication: Metal-Free Access to Fully Substituted Skipped Diynes. An Efficient Chemodifferentiating A~2~BB' 4CR Manifold
• Authors of publication: David Tejedor; Sara López-Tosco; Javier González-Platas; Fernando García-Tellado
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5454 - 5456
• a: 8.3168 ± 0.0007 Å
• b: 10.6073 ± 0.0005 Å
• c: 12.5903 ± 0.0005 Å
• α: 113.497 ± 0.004°
• β: 97.859 ± 0.004°
• γ: 96.784 ± 0.005°
• Cell volume: 990.65 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No