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Information card for entry 2006041
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Coordinates | 2006041.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | (3S,3aS,6R,7R,7aR)-Menthyl-1,6,7,7a-tetrahydro-3-(1,1-dimethylethyl)-1-oxo- 3H-3a,6-epoxyisobenzofuran-7-carboxylate |
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Formula | C14 H18 O5 |
Calculated formula | C14 H18 O5 |
SMILES | O(C)C(=O)[C@H]1[C@@H]2O[C@@]3(C=C2)[C@@H]1C(=O)O[C@H]3C(C)(C)C.O(C)C(=O)[C@@H]1[C@H]2O[C@]3(C=C2)[C@H]1C(=O)O[C@@H]3C(C)(C)C |
Title of publication | Configurations of Cycloadducts Formed in Asymmetric Intramolecular Diels‒Alder Reactions |
Authors of publication | Breu, J.; Butz, T.; Range, K.-J.; Sauer, J. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1997 |
Journal volume | 53 |
Journal issue | 4 |
Pages of publication | 515 - 517 |
a | 7.73 ± 0.001 Å |
b | 9.4267 ± 0.001 Å |
c | 9.9854 ± 0.001 Å |
α | 79.235 ± 0.008° |
β | 88.902 ± 0.01° |
γ | 75.125 ± 0.009° |
Cell volume | 690.54 ± 0.14 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0478 |
Residual factor for significantly intense reflections | 0.0402 |
Weighted residual factors for all reflections | 0.1175 |
Weighted residual factors for significantly intense reflections | 0.113 |
Goodness-of-fit parameter for all reflections | 1.055 |
Goodness-of-fit parameter for significantly intense reflections | 1.123 |
Diffraction radiation wavelength | 0.71069 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/2006041.html
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Users of the data should acknowledge the original authors of the
structural data.