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Information card for entry 4034455
Preview
| Coordinates | 4034455.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H11 N O3 |
|---|---|
| Calculated formula | C12 H11 N O3 |
| SMILES | O=c1[nH]c2c(cc1C(=O)OCC)cccc2 |
| Title of publication | Formation or Cleavage of Rings via Sulfide-Mediated Reduction Offers Background-Free Detection of Sulfide. |
| Authors of publication | Ghosh, Sanjib; Roy, Biswajit; Bandyopadhyay, Subhajit |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 18 |
| Pages of publication | 12031 - 12039 |
| a | 8.8591 ± 0.0004 Å |
| b | 12.2957 ± 0.0004 Å |
| c | 9.3813 ± 0.0004 Å |
| α | 90° |
| β | 104.579 ± 0.005° |
| γ | 90° |
| Cell volume | 988.99 ± 0.07 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 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 | 0.0489 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1198 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation probe | x-ray |
| 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. |
4034455.cif |
| 222973 | 2019-11-04 | cif/ Adding structures of 4034455 via cif-deposit CGI script. |
4034455.cif |
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Users of the data should acknowledge the original authors of the
structural data.