Information card for entry 8105136

Structure parameters

• Formula: C14 H18 O4
• Calculated formula: C14 H18 O4
• Title of publication: Crystal structure of 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid, C14H18O4
• Authors of publication: Liu, Peilian; Chen, Lijun; Chen, Jieping; Huang, Guiyuan; Sun, Ying; Zhou, Guohua
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 2
• Pages of publication: 447 - 449
• a: 10.8905 ± 0.0006 Å
• b: 9.9903 ± 0.0005 Å
• c: 12.7101 ± 0.0006 Å
• α: 90°
• β: 104.912 ± 0.002°
• γ: 90°
• Cell volume: 1336.28 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1504
• 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