Information card for entry 4115104

Structure parameters

• Chemical name: (1R)-2-endo-[(1R,2R,3S,4S)-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: 10.8142 ± 0.0001 Å
• b: 7.4436 ± 0.0001 Å
• c: 10.9707 ± 0.0002 Å
• α: 90°
• β: 109.102 ± 0.0005°
• γ: 90°
• Cell volume: 834.48 ± 0.02 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0411
• Goodness-of-fit parameter for all reflections: 2.002
• Goodness-of-fit parameter for all reflections included in the refinement: 2.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No