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Information card for entry 1552400
Preview
| Coordinates | 1552400.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 O2 S |
|---|---|
| Calculated formula | C14 H12 O2 S |
| SMILES | s1ccc2ccc3c(OC)c(OC)ccc3c12 |
| Title of publication | Synthesis of the fused heterocyclic systems via Mallory photoreaction of arylthienylethenes |
| Authors of publication | Dyachenko , Natalia V.; Khoroshutin, Andrey V.; Sotnikova, Yulia; Karnoukhova, Valentina A.; Tokarev, Sergey; Anisimov, Alexander V.; Fedorov, Yury V.; Fedorova, Olga |
| Journal of publication | Photochemical & Photobiological Sciences |
| Year of publication | 2019 |
| a | 11.3769 ± 0.001 Å |
| b | 10.1584 ± 0.0009 Å |
| c | 20.2218 ± 0.0017 Å |
| α | 90° |
| β | 91.673 ± 0.0019° |
| γ | 90° |
| Cell volume | 2336.1 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0604 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
1552400.cif |
| 219175 | 2019-10-09 | cif/ Adding structures of 1552392, 1552393, 1552394, 1552395, 1552396, 1552397, 1552398, 1552399, 1552400 via cif-deposit CGI script. |
1552400.cif |
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Users of the data should acknowledge the original authors of the
structural data.