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Information card for entry 7054606
Preview
| Coordinates | 7054606.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H21 N3 O2 |
|---|---|
| Calculated formula | C24 H21 N3 O2 |
| SMILES | N1(N=C(/C(C1=O)=C(/Nc1c(O)ccc(c1)C)c1ccccc1)C)c1ccccc1 |
| Title of publication | Proteasome inhibition and cytostatic effects on human cancer cells by pyrazolone-enamines: a combined crystallographic, structural and computational study |
| Authors of publication | Yan, Xingchen; Xu, Jiakun; Wu, Xiaojing; Zhang, Zhongyu; Zhang, Xia; Fan, Yuhua; Bi, Caifeng |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 3 |
| Pages of publication | 2168 |
| a | 7.7356 ± 0.0007 Å |
| b | 10.8256 ± 0.0008 Å |
| c | 13.5508 ± 0.0011 Å |
| α | 112.683 ± 0.002° |
| β | 90.907 ± 0.001° |
| γ | 107.741 ± 0.001° |
| Cell volume | 985.67 ± 0.14 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0735 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1076 |
| Weighted residual factors for all reflections included in the refinement | 0.132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180100 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/46. |
7054606.cif |
| 133455 | 2015-03-06 | cif/ Updating files of 7054604, 7054605, 7054606, 7054607, 7054608, 7054609 Original log message: Adding full bibliography for 7054604--7054609.cif. |
7054606.cif |
| 129391 | 2015-01-06 | cif/ Adding structures of 7054604, 7054605, 7054606, 7054607, 7054608, 7054609 via cif-deposit CGI script. |
7054606.cif |
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Users of the data should acknowledge the original authors of the
structural data.