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Information card for entry 7242416
Preview
| Coordinates | 7242416.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-(3-chlorobenzyl)-1H-tetrazole |
|---|---|
| Formula | C8 H7 Cl N4 |
| Calculated formula | C8 H7 Cl N4 |
| SMILES | Clc1cc(ccc1)Cc1[nH]nnn1 |
| Title of publication | Practical scale up synthesis of carboxylic acids and their bioisosteres 5-substituted-1H-tetrazoles catalyzed by a graphene oxide-based solid acid carbocatalyst |
| Authors of publication | Mittal, Rupali; Kumar, Amit; Awasthi, Satish Kumar |
| Journal of publication | RSC Advances |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 19 |
| Pages of publication | 11166 - 11176 |
| a | 4.8058 ± 0.0005 Å |
| b | 26.6823 ± 0.0019 Å |
| c | 7.1899 ± 0.0007 Å |
| α | 90° |
| β | 106.575 ± 0.01° |
| γ | 90° |
| Cell volume | 883.65 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 296 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 | 0.0832 |
| Residual factor for significantly intense reflections | 0.0718 |
| Weighted residual factors for significantly intense reflections | 0.141 |
| Weighted residual factors for all reflections included in the refinement | 0.1463 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.206 |
| 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 |
|---|---|---|---|
| 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. |
7242416.cif |
| 263108 | 2021-03-18 | cif/ Adding structures of 7242416 via cif-deposit CGI script. |
7242416.cif |
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Users of the data should acknowledge the original authors of the
structural data.