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Information card for entry 4037793
Preview
| Coordinates | 4037793.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H16 N2 O2 |
|---|---|
| Calculated formula | C14 H16 N2 O2 |
| SMILES | O=C1c2c(N3C(=O)C(N(C3)CC1)(C)C)cccc2 |
| 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 | 13.05917 ± 0.00018 Å |
| b | 6.51103 ± 0.00008 Å |
| c | 14.0462 ± 0.0002 Å |
| α | 90° |
| β | 94.0015 ± 0.0014° |
| γ | 90° |
| Cell volume | 1191.42 ± 0.03 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0422 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0999 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| 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. |
4037793.cif |
| 246711 | 2020-01-11 | cif/ Adding structures of 4037792, 4037793, 4037794, 4037795, 4037796, 4037797, 4037798, 4037799 via cif-deposit CGI script. |
4037793.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.