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Information card for entry 1552938
Preview
| Coordinates | 1552938.cif |
|---|---|
| Structure factors | 1552938.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methoxy]-1-naphthaldehyde |
|---|---|
| Formula | C21 H17 N3 O2 |
| Calculated formula | C21 H17 N3 O2 |
| SMILES | O(c1c(c2c(cc1)cccc2)C=O)Cc1nnn(c1)Cc1ccccc1 |
| Title of publication | 2-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methoxy]-1-naphthaldehyde |
| Authors of publication | Vishnupriya, R.; Venkateshan, M.; Suresh, J.; Jaabil, G.; Ponnuswamy, A.; Lakshman, P. L. Nilantha |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 11 |
| Pages of publication | x191525 |
| a | 14.013 ± 0.003 Å |
| b | 5.4123 ± 0.0011 Å |
| c | 22.901 ± 0.005 Å |
| α | 90° |
| β | 93.157 ± 0.005° |
| γ | 90° |
| Cell volume | 1734.2 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1418 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1317 |
| Weighted residual factors for all reflections included in the refinement | 0.1988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.865 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231080 (current) | 2019-11-20 | cif/ hkl/ Adding structures of 1552938 via cif-deposit CGI script. |
1552938.cif 1552938.hkl |
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Users of the data should acknowledge the original authors of the
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