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Information card for entry 7156307
Preview
| Coordinates | 7156307.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(3-(3-nitro-2H-indazol-2-yl)phenyl)ethanone |
|---|---|
| Formula | C15 H11 N3 O3 |
| Calculated formula | C15 H11 N3 O3 |
| Title of publication | Iron promoted C3-H nitration of 2H-indazole: direct access to 3-nitro-2H-indazoles. |
| Authors of publication | Murugan, Arumugavel; Gorantla, Koteswar Rao; Mallik, Bhabani S.; Sharada, Duddu S. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2018 |
| Journal volume | 16 |
| Journal issue | 28 |
| Pages of publication | 5113 - 5118 |
| a | 7.8053 ± 0.0018 Å |
| b | 8.2606 ± 0.0017 Å |
| c | 11.869 ± 0.002 Å |
| α | 91.064 ± 0.017° |
| β | 108.89 ± 0.02° |
| γ | 113.92 ± 0.02° |
| Cell volume | 651.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1431 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0545 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7156307.cif |
| 230579 | 2019-11-17 | cif/ Updating files of 7156307 Original log message: Adding full bibliography for 7156307.cif. |
7156307.cif |
| 208901 | 2018-07-07 | cif/ Adding structures of 7156307 via cif-deposit CGI script. |
7156307.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.