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Information card for entry 4037194
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Coordinates | 4037194.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | HA-364-1 |
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Chemical name | 2-Benzyl 6-methyl (1R,4S,6S)-6-((2-isobutoxy-6-isobutylphenyl)carbamoyl)- 5-(4-methoxyphenethyl)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate |
Formula | C41 H50 N2 O7 |
Calculated formula | C41 H50 N2 O7 |
SMILES | O(Cc1ccccc1)C(=O)N1C[C@@H]2[C@H]([C@@]([C@H]1C=C2)(C(=O)OC)C(=O)Nc1c(CC(C)C)cccc1OCC(C)C)CCc1ccc(OC)cc1.O(Cc1ccccc1)C(=O)N1C[C@H]2[C@@H]([C@]([C@@H]1C=C2)(C(=O)OC)C(=O)Nc1c(CC(C)C)cccc1OCC(C)C)CCc1ccc(OC)cc1 |
Title of publication | Diels-Alder Reactions of α-Amido Acrylates with N-Cbz-1,2-dihydropyridine and Cyclopentadiene. |
Authors of publication | Abas, Hossay; Frampton, Christopher S.; Spivey, Alan C. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 20 |
Pages of publication | 9947 - 9956 |
a | 11.2573 ± 0.0005 Å |
b | 11.5352 ± 0.0005 Å |
c | 15.1073 ± 0.0006 Å |
α | 76.412 ± 0.004° |
β | 87.183 ± 0.004° |
γ | 80.002 ± 0.004° |
Cell volume | 1877.82 ± 0.14 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0866 |
Residual factor for significantly intense reflections | 0.0763 |
Weighted residual factors for significantly intense reflections | 0.2127 |
Weighted residual factors for all reflections included in the refinement | 0.2231 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/4037194.html
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