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Information card for entry 4516942
Preview
| Coordinates | 4516942.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 N4 |
|---|---|
| Calculated formula | C20 H18 N4 |
| SMILES | c12ccccc1[nH]c(C(=C\1CCCN1Cc1ccccc1)\C#N)n2 |
| Title of publication | Expedited Route to Fully Substituted Amino-Pyrazole Building Blocks and Their Further Transformations. |
| Authors of publication | Kuleshova, Olena; Khilya, Olga; Volovenko, Yulian; Mallet-Ladeira, Sonia; Dyakonenko, Viktoriya; Gras, Emmanuel |
| Journal of publication | ACS omega |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 12 |
| Pages of publication | 8911 - 8927 |
| a | 7.9733 ± 0.0002 Å |
| b | 7.9374 ± 0.0002 Å |
| c | 25.4882 ± 0.0005 Å |
| α | 90° |
| β | 97.386 ± 0.002° |
| γ | 90° |
| Cell volume | 1599.69 ± 0.07 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 192.9 ± 0.4 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 | 0.0432 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.0981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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 |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516942.cif |
| 239644 | 2019-11-24 | cif/ Adding structures of 4516939, 4516940, 4516941, 4516942, 4516943, 4516944, 4516945, 4516946, 4516947 via cif-deposit CGI script. |
4516942.cif |
All data in the COD and the database itself are dedicated to the
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License
.
Users of the data should acknowledge the original authors of the
structural data.