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Information card for entry 7240676
Preview
| Coordinates | 7240676.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H12 N4 O3 S |
|---|---|
| Calculated formula | C10 H12 N4 O3 S |
| SMILES | S=C1NC(=O)C(=C(O)N1)c1nc(n(c1)CCO)C |
| Title of publication | A highly green approach towards aromatic nitro group substitutions: catalyst free reactions of nitroimidazoles with carbon nucleophiles in water |
| Authors of publication | Shah, Syed Raza; Ali, Muhammad; Anwar, Muhammad U.; Al-Harrasi, Ahmed |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 36 |
| Pages of publication | 21656 - 21661 |
| a | 12.4131 ± 0.0009 Å |
| b | 7.267 ± 0.0007 Å |
| c | 13.508 ± 0.001 Å |
| α | 90° |
| β | 113.147 ± 0.002° |
| γ | 90° |
| Cell volume | 1120.41 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0609 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1284 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240676.cif |
| 258121 | 2020-10-06 | cif/ Updating files of 7240676, 7240677 Original log message: Adding full bibliography for 7240676--7240677.cif. |
7240676.cif |
| 253035 | 2020-06-09 | cif/ Adding structures of 7240676, 7240677 via cif-deposit CGI script. |
7240676.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.