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Information card for entry 1516715
Preview
| Coordinates | 1516715.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H22 N2 O6 |
|---|---|
| Calculated formula | C21 H22 N2 O6 |
| SMILES | N(N(c1ccccc1)C)(C(=O)c1ccc(OC)cc1)/C(=C/C(=O)OC)C(=O)OC |
| Title of publication | Rhodium-Catalyzed Addition-Cyclization of Hydrazines with Alkynes: Pyrazole Synthesis via Unexpected C-N Bond Cleavage. |
| Authors of publication | Li, Deng Yuan; Mao, Xiao Feng; Chen, Hao Jie; Chen, Guo Rong; Liu, Pei Nian |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 13 |
| Pages of publication | 3476 - 3479 |
| a | 9.0549 ± 0.0018 Å |
| b | 10.608 ± 0.002 Å |
| c | 11.805 ± 0.002 Å |
| α | 71.659 ± 0.004° |
| β | 87.306 ± 0.004° |
| γ | 73.948 ± 0.004° |
| Cell volume | 1033.4 ± 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 | 0.0733 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.1374 |
| Weighted residual factors for all reflections included in the refinement | 0.1552 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516715.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. |
1516715.cif |
| 119285 | 2014-07-05 | cif/ Updating files of 1516713, 1516714, 1516715 Original log message: Adding full bibliography for 1516713--1516715.cif. |
1516715.cif |
| 118093 | 2014-06-26 | cif/ Adding structures of 1516715 via cif-deposit CGI script. |
1516715.cif |
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Users of the data should acknowledge the original authors of the
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