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Information card for entry 4032012
Preview
| Coordinates | 4032012.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H15 N O2 |
|---|---|
| Calculated formula | C13 H15 N O2 |
| SMILES | OC1(c2ccccc2NC1=O)CC=C(C)C |
| Title of publication | Zinc-Mediated C-3 α-Prenylation of Isatins with Prenyl Bromide: Access to 3-Prenyl-3-hydroxy-2-oxindoles and Its Application. |
| Authors of publication | Zhao, Li-Ming; Zhang, Ai-Li; Zhang, Jie-Huan; Gao, Hua-Shuai; Zhou, Wei |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 13 |
| Pages of publication | 5487 - 5494 |
| a | 10.1491 ± 0.001 Å |
| b | 11.4621 ± 0.0011 Å |
| c | 10.7009 ± 0.001 Å |
| α | 90° |
| β | 96.569 ± 0.001° |
| γ | 90° |
| Cell volume | 1236.7 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0618 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1224 |
| Weighted residual factors for all reflections included in the refinement | 0.1322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4032012.cif |
| 184163 | 2016-07-04 | cif/ Adding structures of 4032012 via cif-deposit CGI script. |
4032012.cif |
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Users of the data should acknowledge the original authors of the
structural data.