Information card for entry 1520414

Structure parameters

• Formula: C9 H14 O3
• Calculated formula: C9 H14 O3
• SMILES: C1(C(=O)CC(CC1=O)(C)C)(C)O
• Title of publication: C9H14O3
• Authors of publication: Motherwell, W.; Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 638
• a: 5.8119 ± 0.0002 Å
• b: 12.94 ± 0.0005 Å
• c: 11.9303 ± 0.0004 Å
• α: 90°
• β: 95.045 ± 0.002°
• γ: 90°
• Cell volume: 893.75 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No