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Information card for entry 1544820
Preview
| Coordinates | 1544820.cif |
|---|---|
| Structure factors | 1544820.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(4-Hydroxymethyl-2<i>H</i>-1,2,3-triazol-2-yl)methyl]-6-isopropyl-2<i>H</i>-chromen-2-one |
|---|---|
| Formula | C16 H17 N3 O3 |
| Calculated formula | C16 H17 N3 O3 |
| SMILES | OCc1nn(nc1)Cc1c2cc(C(C)C)ccc2oc(=O)c1 |
| Title of publication | 4-[(4-Hydroxymethyl-2<i>H</i>-1,2,3-triazol-2-yl)methyl]-6-isopropyl-2<i>H</i>-chromen-2-one |
| Authors of publication | El-Khatatneh, Nasseem; Chandra; Shamala, D.; Shivashankar, K.; Mahendra, M. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 12 |
| Pages of publication | x161989 |
| a | 8.715 ± 0.005 Å |
| b | 7.301 ± 0.004 Å |
| c | 12.113 ± 0.006 Å |
| α | 90° |
| β | 101.209 ± 0.009° |
| γ | 90° |
| Cell volume | 756 ± 0.7 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0655 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1645 |
| Weighted residual factors for all reflections included in the refinement | 0.1733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189283 (current) | 2016-12-21 | cif/ hkl/ Adding structures of 1544820 via cif-deposit CGI script. |
1544820.cif 1544820.hkl |
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Users of the data should acknowledge the original authors of the
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