Information card for entry 4027190

Structure parameters

• Formula: C20 H20 O
• Calculated formula: C20 H20 O
• SMILES: c12c(C(=C\3C4CC5CC(CC3C5)C4)/C(=O)C=C2)cccc1
• Title of publication: Sterically Congested Adamantylnaphthalene Quinone Methides
• Authors of publication: Jelena Veljković; Lidija Uzelac; Krešimir Molčanov; Kata Mlinarić-Majerski; Marijeta Kralj; Peter Wan; Nikola Basarić
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4596 - 4610
• a: 9.6033 ± 0.0006 Å
• b: 13.7896 ± 0.0008 Å
• c: 11.3522 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1503.32 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P b c 21
• Hall space group symbol: P 2c -2b
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.2807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No