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Information card for entry 1555618
Preview
| Coordinates | 1555618.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H3 I O2 |
|---|---|
| Calculated formula | C6 H3 I O2 |
| SMILES | IC1=CC(=O)C=CC1=O |
| Title of publication | Rh-Catalyzed Reactions of 1,4-Benzoquinones with Electrophiles: C-H Iodination, Bromination, and Phenylselenation. |
| Authors of publication | Jardim, Guilherme A. M.; Bower, John F.; da Silva Júnior, Eufrânio N |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 18 |
| Pages of publication | 4454 - 4457 |
| a | 9.7136 ± 0.0005 Å |
| b | 8.3719 ± 0.0005 Å |
| c | 16.672 ± 0.0009 Å |
| α | 90° |
| β | 97.5683 ± 0.0013° |
| γ | 90° |
| Cell volume | 1343.98 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0279 |
| Residual factor for significantly intense reflections | 0.0203 |
| Weighted residual factors for significantly intense reflections | 0.0412 |
| Weighted residual factors for all reflections included in the refinement | 0.0435 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555618.cif |
| 238950 | 2019-11-24 | cif/ Adding structures of 1555618 via cif-deposit CGI script. |
1555618.cif |
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Users of the data should acknowledge the original authors of the
structural data.