Information card for entry 2206138

Structure parameters

• Chemical name: (E)-2,2,6,6-Tetramethyl-4-hepten-3-one
• Formula: C11 H20 O
• Calculated formula: C11 H20 O
• SMILES: O=C(C(C)(C)C)/C=C/C(C)(C)C
• Title of publication: (<i>E</i>)-2,2,6,6-Tetramethylhept-4-en-3-one
• Authors of publication: Jones, Peter G.; Bubenitschek, Peter; Hopf, Henning; Mlynek, Cornelia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2181 - o2182
• a: 5.8205 ± 0.0005 Å
• b: 18.0795 ± 0.0015 Å
• c: 10.6725 ± 0.001 Å
• α: 90°
• β: 94.324 ± 0.006°
• γ: 90°
• Cell volume: 1119.89 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0714
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes