Information card for entry 2009218

Structure parameters

• Chemical name: (E)-3,4-Di(tert-butyl)-3-hexene-2,5-dione
• Formula: C14 H24 O2
• Calculated formula: C14 H24 O2
• SMILES: CC(=O)C(=C(\C(C)(C)C)C(=O)C)/C(C)(C)C
• Title of publication: (<i>E</i>)-3,4-Di-<i>tert</i>-butylhex-3-ene-2,5-dione
• Authors of publication: Klein, Oliver; Dix, Ina; Hopf, Henning; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2078 - 2080
• a: 12.412 ± 0.002 Å
• b: 9.68 ± 0.002 Å
• c: 11.191 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1344.6 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes