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Information card for entry 1504671
Preview
| Coordinates | 1504671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-{2-[(dimethylamino)carbonyl]-3-oxobutyl}-1H-1-pyrazolecarboxamide |
|---|---|
| Formula | C11 H16 N4 O3 |
| Calculated formula | C11 H16 N4 O3 |
| SMILES | C(=O)(N)n1ccc(n1)CC(C(=O)N(C)C)C(=O)C |
| Title of publication | Flexible protocol for the chemo- and regioselective building of pyrroles and pyrazoles by reactions of Danishefsky's dienes with 1,2-diaza-1,3-butadienes. |
| Authors of publication | Attanasi, Orazio A.; Favi, Gianfranco; Filippone, Paolino; Giorgi, Gianluca; Mantellini, Fabio; Moscatelli, Giada; Spinelli, Domenico |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 10 |
| Pages of publication | 1983 - 1986 |
| a | 7.806 ± 0.001 Å |
| b | 11.454 ± 0.002 Å |
| c | 14.543 ± 0.003 Å |
| α | 90° |
| β | 94.36 ± 0.02° |
| γ | 90° |
| Cell volume | 1296.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0587 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504671.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504671.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504671.cif |
| 42275 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504671 via cif-deposit CGI script. |
1504671.cif |
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