Information card for entry 2005426

Structure parameters

• Chemical name: 5-(1,3,5-Tri-tert.-butyl-4-hydroxybenzyl)-1,3,5,tri-tert.-butyl-2-oxo- bicyclo[4.1.0]hept-3-en
• Formula: C38 H62 O2
• Calculated formula: C38 H62 O2
• SMILES: O=C1C(=C[C@]([C@H]2[C@@]1(C2)C(C)(C)C)(CC1(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.O=C1C(=C[C@@]([C@@H]2[C@]1(C2)C(C)(C)C)(CC1(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: 1,3,5-Tri-<i>tert</i>-butyl-5-(1,3,5-tri-<i>tert</i>-butyl-4-oxo-2,5-cyclohexadienyl)methylbicyclo[4.1.0]hept-3-en-2-one, a Highly Hindered Propane
• Authors of publication: Rieker, A.; Neumayer, M.; Hiller, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2351 - 2353
• a: 16.757 ± 0.002 Å
• b: 11.099 ± 0.002 Å
• c: 20.165 ± 0.002 Å
• α: 90°
• β: 110.73 ± 0.01°
• γ: 90°
• Cell volume: 3507.6 ± 0.9 ų
• Cell temperature: 211 ± 2 K
• Ambient diffraction temperature: 211 ± 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: 0.0923
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections: 0.1137
• Weighted residual factors for significantly intense reflections: 0.094
• Goodness-of-fit parameter for all reflections: 1.011
• Goodness-of-fit parameter for significantly intense reflections: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No