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Information card for entry 4037795
Preview
| Coordinates | 4037795.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H15 N3 O4 |
|---|---|
| Calculated formula | C18 H15 N3 O4 |
| SMILES | O=C1N2c3ccccc3C(=O)CCN(C1c1ccc(N(=O)=O)cc1)C2 |
| Title of publication | Tricyclic Imidazolidin-4-ones by Witkop Oxidation of Tetrahydro-β-carbolines. |
| Authors of publication | Leas, Derek Andrew; Dong, Yuxiang; Garrison, Jered C.; Wang, Xiaofang; Ezell, Edward L.; Stack, Douglas Edward; Vennerstrom, Jonathan L. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 8.3364 ± 0.0006 Å |
| b | 8.483 ± 0.0005 Å |
| c | 10.7484 ± 0.0007 Å |
| α | 82.823 ± 0.005° |
| β | 86.862 ± 0.005° |
| γ | 89.82 ± 0.005° |
| Cell volume | 753.01 ± 0.09 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0645 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.126 |
| Weighted residual factors for all reflections included in the refinement | 0.1439 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037795.cif |
| 246711 | 2020-01-11 | cif/ Adding structures of 4037792, 4037793, 4037794, 4037795, 4037796, 4037797, 4037798, 4037799 via cif-deposit CGI script. |
4037795.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.