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Information card for entry 7054665
Preview
| Coordinates | 7054665.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H10 N4 O3 |
|---|---|
| Calculated formula | C11 H10 N4 O3 |
| SMILES | c1(c(C)onc1C)N=Nc1c(cccc1)N(=O)=O |
| Title of publication | New 3,4,5-trisubstituted isoxazole derivatives with potential biological properties |
| Authors of publication | Bustos, Carlos; Molins, Elies; Cárcamo, Juan-Guillermo; Aguilar, Marcelo N.; Sánchez, Christian; Moreno-Villoslada, Ignacio; Nishide, Hiroyuki; Mesías-Salazar, Angela; Zarate, Ximena; Schott, Eduardo |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 6 |
| Pages of publication | 4295 |
| a | 11.765 ± 0.004 Å |
| b | 11.314 ± 0.006 Å |
| c | 17.774 ± 0.012 Å |
| α | 90° |
| β | 95.75 ± 0.04° |
| γ | 90° |
| Cell volume | 2354 ± 2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1436 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1374 |
| Weighted residual factors for all reflections included in the refinement | 0.1615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| 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 |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7054665.cif |
| 180100 | 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. |
7054665.cif |
| 138781 | 2015-06-07 | cif/ Updating files of 7054664, 7054665 Original log message: Adding full bibliography for 7054664--7054665.cif. |
7054665.cif |
| 131623 | 2015-02-10 | cif/ Adding structures of 7054664, 7054665 via cif-deposit CGI script. |
7054665.cif |
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Users of the data should acknowledge the original authors of the
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