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Information card for entry 4031487
Preview
| Coordinates | 4031487.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H9 Cl2 N3 S |
|---|---|
| Calculated formula | C14 H9 Cl2 N3 S |
| SMILES | S=C1NN=C(c2ccc(cc2)Cl)N1c1ccc(Cl)cc1 |
| Title of publication | Synthesis of 1,2,4-Triazoles via Oxidative Heterocyclization: Selective C-N Bond Over C-S Bond Formation. |
| Authors of publication | Gogoi, Anupal; Guin, Srimanta; Rajamanickam, Suresh; Rout, Saroj Kumar; Patel, Bhisma K. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 18 |
| Pages of publication | 9016 - 9027 |
| a | 6.2831 ± 0.0003 Å |
| b | 11.0852 ± 0.0006 Å |
| c | 21.113 ± 0.0011 Å |
| α | 90° |
| β | 92.069 ± 0.003° |
| γ | 90° |
| Cell volume | 1469.55 ± 0.13 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.088 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1652 |
| Weighted residual factors for all reflections included in the refinement | 0.1814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| 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. |
4031487.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4031487.cif |
| 160551 | 2015-10-06 | cif/ Updating files of 4031487, 4031488 Original log message: Adding full bibliography for 4031487--4031488.cif. |
4031487.cif |
| 155832 | 2015-09-10 | cif/ Adding structures of 4031487 via cif-deposit CGI script. |
4031487.cif |
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Users of the data should acknowledge the original authors of the
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