Information card for entry 7204156

Structure parameters

• Chemical name: dineopentyl 2,3-diethylbutanedioate
• Formula: C18 H34 O4
• Calculated formula: C18 H34 O4
• SMILES: C(=O)(OCC(C)(C)C)[C@@H]([C@@H](C(=O)OCC(C)(C)C)CC)CC
• Title of publication: The autoxidation of aliphatic esters. Part 3. The reactions of alkoxyl and methyl radicals, from the thermolysis and photolysis of peroxides, with neopentyl esters
• Authors of publication: John R. Lindsay Smith; Eiji Nagatomi; Angela Stead; David J. Waddington
• Journal of publication: J. Chem. Soc., Perkin Trans. 2
• Year of publication: 2001
• Journal issue: 9
• Pages of publication: 1527 - 1533
• a: 8.359 ± 0.005 Å
• b: 13.505 ± 0.004 Å
• c: 9.538 ± 0.004 Å
• α: 90°
• β: 111.74 ± 0.03°
• γ: 90°
• Cell volume: 1000.1 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No