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Information card for entry 7154679
Preview
Coordinates | 7154679.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (?)-(3aS,9aS)-3a,4,9,9a-Tetrahydro-4-[(1R)-ethylacetamido]-2-methyl-4,9-[1?,2?]benzeno-1H-benzo[f]isoindole-1,3-(2H)-dione |
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Formula | C23 H22 N2 O3 |
Calculated formula | C23 H22 N2 O3 |
SMILES | N1(C(=O)[C@H]2C3c4ccccc4C([C@H](NC(=O)C)C)(c4ccccc34)[C@H]2C1=O)C.N1(C(=O)[C@@H]2C3c4ccccc4C([C@@H](NC(=O)C)C)(c4ccccc34)[C@@H]2C1=O)C |
Title of publication | Evaluating hydrogen bonding control in the diastereoselective Diels-Alder reactions of 9-(2-aminoethyl)-anthracene derivatives. |
Authors of publication | Bawa, R. A.; Gautier, F.-M.; Adams, H.; Meijer, A. J. H. M.; Jones, S. |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2015 |
Journal volume | 13 |
Journal issue | 42 |
Pages of publication | 10569 - 10577 |
a | 17.583 ± 0.002 Å |
b | 11.5915 ± 0.0014 Å |
c | 17.893 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3646.8 ± 0.7 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0897 |
Residual factor for significantly intense reflections | 0.0506 |
Weighted residual factors for significantly intense reflections | 0.118 |
Weighted residual factors for all reflections included in the refinement | 0.147 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
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/7154679.html
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