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Information card for entry 4115102
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Coordinates | 4115102.cif |
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Original paper (by DOI) | HTML |
Chemical name | (1R)-2-endo-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-1,7,7- trimethylbicyclo[2.2.1]heptan-2-ol |
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Formula | C18 H26 O2 |
Calculated formula | C18 H26 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](C1)C2 |
Title of publication | A Chiral Acrylate Equivalent for Metal-Free Diels-Alder Reactions: endo-2-Acryloylisoborneol |
Authors of publication | Palomo, Claudio; Oiarbide, Mikel; García, Jesús M.; González, Alberto; Lecumberri, Ainara; Linden, Anthony |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2002 |
Journal volume | 124 |
Pages of publication | 10288 - 10289 |
a | 10.524 ± 0.0002 Å |
b | 7.1324 ± 0.0002 Å |
c | 20.2579 ± 0.0005 Å |
α | 90° |
β | 90.699 ± 0.001° |
γ | 90° |
Cell volume | 1520.47 ± 0.06 Å3 |
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 | 0.0551 |
Residual factor for significantly intense reflections | 0.0453 |
Weighted residual factors for all reflections | 0.047 |
Weighted residual factors for significantly intense reflections | 0.0462 |
Weighted residual factors for all reflections included in the refinement | 0.0462 |
Goodness-of-fit parameter for all reflections | 2.393 |
Goodness-of-fit parameter for all reflections included in the refinement | 2.517 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4115102.html
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Users of the data should acknowledge the original authors of the
structural data.