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Information card for entry 7116367
Preview
| Coordinates | 7116367.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-(naphthalen-2-yl)-3-(p-tolyl)-1H-pyrazole |
|---|---|
| Formula | C20 H16 N2 |
| Calculated formula | C20 H16 N2 |
| SMILES | n1[nH]c(cc1c1ccc(cc1)C)c1cc2c(cc1)cccc2 |
| Title of publication | Sulphur promoted C(sp3)-C(sp2) cross dehydrogenative cyclisation of acetophenonehydrazones with aldehydes: efficient synthesis of 3,4,5-trisubstituted 1H-pyrazoles |
| Authors of publication | Rajeshwer Vanjari; Tirumaleswararao Guntreddi; Saurabh Kumar; Krishna Nand Singh |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 366 |
| a | 18.16 ± 0.002 Å |
| b | 5.8576 ± 0.0005 Å |
| c | 14.864 ± 0.002 Å |
| α | 90° |
| β | 109.694 ± 0.015° |
| γ | 90° |
| Cell volume | 1488.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1493 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1176 |
| Weighted residual factors for all reflections included in the refinement | 0.1609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116367.cif |
| 180277 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63. |
7116367.cif |
| 129617 | 2015-01-14 | cif/ Adding structures of 7116367 via cif-deposit CGI script. |
7116367.cif |
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Users of the data should acknowledge the original authors of the
structural data.