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Information card for entry 1544340
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| Coordinates | 1544340.cif |
|---|---|
| Structure factors | 1544340.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(4-Hydroxymethyl-2<i>H</i>-1,2,3-triazol-2-yl)methyl]-6,8-dimethyl-2<i>H</i>-chromen-2-one |
|---|---|
| Formula | C15 H15 N3 O3 |
| Calculated formula | C15 H15 N3 O3 |
| SMILES | o1c2c(cc(cc2c(cc1=O)Cn1nnc(c1)CO)C)C |
| Title of publication | 4-[(4-Hydroxymethyl-2<i>H</i>-1,2,3-triazol-2-yl)methyl]-6,8-dimethyl-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 | 10 |
| Pages of publication | x161644 |
| a | 6.0265 ± 0.0016 Å |
| b | 11.062 ± 0.003 Å |
| c | 11.848 ± 0.003 Å |
| α | 108.812 ± 0.007° |
| β | 103.95 ± 0.008° |
| γ | 100.848 ± 0.008° |
| Cell volume | 694.5 ± 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 | 0.0423 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187494 (current) | 2016-10-22 | cif/ hkl/ Adding structures of 1544340 via cif-deposit CGI script. |
1544340.cif 1544340.hkl |
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Users of the data should acknowledge the original authors of the
structural data.