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Information card for entry 7156112
Preview
| Coordinates | 7156112.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H12 O2 S |
|---|---|
| Calculated formula | C17 H12 O2 S |
| SMILES | S(c1c2c(ccc1)C(=O)C=CC2=O)Cc1ccccc1 |
| Title of publication | Direct sequential C-H iodination/organoyl-thiolation for the benzenoid A-ring modification of quinonoid deactivated systems: a new protocol for potent trypanocidal quinones. |
| Authors of publication | Jardim, Guilherme A. M.; Oliveira, Willian X. C.; de Freitas, Rossimiriam P.; Menna-Barreto, Rubem F S; Silva, Thaissa L.; Goulart, Marilia O. F.; da Silva Júnior, Eufrânio N |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2018 |
| Journal volume | 16 |
| Journal issue | 10 |
| Pages of publication | 1686 - 1691 |
| a | 7.2227 ± 0.0006 Å |
| b | 8.4064 ± 0.0007 Å |
| c | 12.3348 ± 0.0009 Å |
| α | 75.046 ± 0.007° |
| β | 76.516 ± 0.007° |
| γ | 66.783 ± 0.008° |
| Cell volume | 657.64 ± 0.1 Å3 |
| Cell temperature | 250 ± 2 K |
| Ambient diffraction temperature | 250 ± 2 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 | 0.0562 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.0939 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7156112.cif |
| 230590 | 2019-11-17 | cif/ Updating files of 7156104, 7156105, 7156106, 7156107, 7156108, 7156109, 7156110, 7156111, 7156112, 7156113, 7156114 Original log message: Adding full bibliography for 7156104--7156114.cif. |
7156112.cif |
| 206327 | 2018-02-09 | cif/ Adding structures of 7156104, 7156105, 7156106, 7156107, 7156108, 7156109, 7156110, 7156111, 7156112, 7156113, 7156114 via cif-deposit CGI script. |
7156112.cif |
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Users of the data should acknowledge the original authors of the
structural data.