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Information card for entry 4037792
Preview
| Coordinates | 4037792.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H16 N2 O2 |
|---|---|
| Calculated formula | C13 H16 N2 O2 |
| SMILES | O=C1Nc2ccccc2C(=O)CCNC1(C)C |
| 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 | 9.9788 ± 0.0002 Å |
| b | 12.3213 ± 0.0002 Å |
| c | 19.5547 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2404.29 ± 0.08 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0518 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1276 |
| Weighted residual factors for all reflections included in the refinement | 0.1339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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. |
4037792.cif |
| 246711 | 2020-01-11 | cif/ Adding structures of 4037792, 4037793, 4037794, 4037795, 4037796, 4037797, 4037798, 4037799 via cif-deposit CGI script. |
4037792.cif |
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Users of the data should acknowledge the original authors of the
structural data.