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Information card for entry 1516485
Preview
| Coordinates | 1516485.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2003va01jp01 |
|---|---|
| Formula | C20 H15 N O S |
| Calculated formula | C20 H15 N O S |
| SMILES | [nH]1c(c(c2ccccc12)C)c1sc(cc1)C(=O)c1ccccc1 |
| Title of publication | Steady-state and time-resolved studies on the formation of skatolyl radicals photosensitized by 2-benzoylthiophene |
| Authors of publication | Pérez-Prieto, Julia; Galian, Raquel E.; Morant-Miñana, Maria C.; Miranda, Miguel A. |
| Journal of publication | Photochemical & Photobiological Sciences |
| Year of publication | 2003 |
| Journal volume | 2 |
| Journal issue | 11 |
| Pages of publication | 1200 - 1204 |
| a | 30.3283 ± 0.0005 Å |
| b | 12.9666 ± 0.0002 Å |
| c | 7.8988 ± 0.0001 Å |
| α | 90° |
| β | 96.205 ± 0.001° |
| γ | 90° |
| Cell volume | 3088.04 ± 0.08 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0926 |
| Residual factor for significantly intense reflections | 0.0687 |
| Weighted residual factors for significantly intense reflections | 0.1728 |
| Weighted residual factors for all reflections included in the refinement | 0.1838 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
| 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 |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516485.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1516485.cif |
| 173443 | 2016-01-04 | cif/ (antanas@kurmis) Updating bibliographies for multiple entries. |
1516485.cif |
| 115429 | 2014-06-03 | cif/ Adding structures of 1516485 via cif-deposit CGI script. |
1516485.cif |
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Users of the data should acknowledge the original authors of the
structural data.