Information card for entry 4027189

Structure parameters

• Formula: C20 H20 O
• Calculated formula: C20 H20 O
• SMILES: C1(=C2C3CC4CC(C3)CC2C4)c2c(cccc2)C(=O)C=C1
• 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: 10.2751 ± 0.0003 Å
• b: 11.4027 ± 0.0002 Å
• c: 13.4566 ± 0.0004 Å
• α: 90°
• β: 112.131 ± 0.004°
• γ: 90°
• Cell volume: 1460.47 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No