Information card for entry 2206365

Structure parameters

• Formula: C5 H8 O3
• Calculated formula: C5 H8 O3
• SMILES: COC(=O)CC(=O)C
• Title of publication: Methyl acetoacetate at 150 K
• Authors of publication: Shallard-Brown, Howard A.; Watkin, David J.; Cowley, Andrew R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2422 - o2423
• a: 6.0018 ± 0.0002 Å
• b: 8.0384 ± 0.0003 Å
• c: 12.4802 ± 0.0003 Å
• α: 90°
• β: 95.5132 ± 0.0017°
• γ: 90°
• Cell volume: 599.32 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes