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Information card for entry 1549342
Preview
| Coordinates | 1549342.cif |
|---|---|
| Structure factors | 1549342.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[(1-Butyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-3-methylquinoxalin-2(1<i>H</i>)-one |
|---|---|
| Formula | C16 H19 N5 O |
| Calculated formula | C16 H19 N5 O |
| SMILES | O=c1n(Cc2n(nnc2)CCCC)c2c(nc1C)cccc2 |
| Title of publication | 1-[(1-Butyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-3-methylquinoxalin-2(1<i>H</i>)-one |
| Authors of publication | Abad, Nadeem; Ramli, Youssef; Sebbar, Nada Kheira; Kaur, Manpreet; Essassi, El Mokhtar; Jasinski, Jerry P. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | x180482 |
| a | 15.8299 ± 0.0008 Å |
| b | 10.627 ± 0.0004 Å |
| c | 9.2041 ± 0.0003 Å |
| α | 90° |
| β | 98.084 ± 0.004° |
| γ | 90° |
| Cell volume | 1532.97 ± 0.11 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 | 0.0715 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1423 |
| Weighted residual factors for all reflections included in the refinement | 0.1566 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207573 (current) | 2018-04-30 | cif/ hkl/ Adding structures of 1549342 via cif-deposit CGI script. |
1549342.cif 1549342.hkl |
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Users of the data should acknowledge the original authors of the
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