Information card for entry 4115101

Structure parameters

• Chemical name: (1R)-2-exo-[(1S,2R,3S,4R)-3-methyl-bicyclo[2.2.1]hept-5-en-2- ylcarbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• Formula: C19 H28 O2
• Calculated formula: C19 H28 O2
• SMILES: O[C@]1([C@@]2(CC[C@H](C1)C2(C)C)C)C(=O)[C@H]1[C@@H]2C=C[C@H]([C@@H]1C)C2
• Title of publication: A Chiral Acrylate Equivalent for Metal-Free Diels-Alder Reactions: endo-2-Acryloylisoborneol
• Authors of publication: Claudio Palomo; Mikel Oiarbide; Jesús M. García; Alberto González; Ainara Lecumberri; Anthony Linden
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 10288 - 10289
• a: 21.277 ± 0.001 Å
• b: 7.3744 ± 0.0004 Å
• c: 10.5498 ± 0.0006 Å
• α: 90°
• β: 94.884 ± 0.002°
• γ: 90°
• Cell volume: 1649.31 ± 0.15 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections: 1.551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.684
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No