Information card for entry 4020042

Structure parameters

• Formula: C12 H18 O5
• Calculated formula: C12 H18 O5
• Authors of publication: Bhalchandra V. Joshi; Hyung Ryong Moon; James C. Fettinger; Victor E. Marquez; Kenneth A. Jacobson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 439 - 447
• a: 6.1456 ± 0.0003 Å
• b: 10.4226 ± 0.0006 Å
• c: 18.8079 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1204.7 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No