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Information card for entry 8106314
Preview
| Coordinates | 8106314.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Crystal structure of methyl 2-((4-((2-nitrophenoxy)methyl)-1H-1,2,3-triazol-1-yl) methyl)benzoate |
|---|---|
| Formula | C18 H16 N4 O5 |
| Calculated formula | C18 H16 N4 O5 |
| SMILES | COC(=O)c1ccccc1Cn1cc(COc2ccccc2N(=O)=O)nn1 |
| Title of publication | Crystal structure of methyl 2-((4-((2-nitrophenoxy)methyl)-1H-1,2,3-triazol-1-yl)methyl) benzoate, C18H16N4O5 |
| Authors of publication | Wang, Zhe; Hong, Wei; Wang, Hao |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 5 |
| Pages of publication | 831 - 832 |
| a | 8.4076 ± 0.0006 Å |
| b | 8.663 ± 0.0005 Å |
| c | 12.0763 ± 0.0008 Å |
| α | 102.046 ± 0.003° |
| β | 97.453 ± 0.003° |
| γ | 99.28 ± 0.003° |
| Cell volume | 836.7 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0561 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0895 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279690 (current) | 2022-12-05 | cif/ Adding structures of 8106314 via cif-deposit CGI script. |
8106314.cif |
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Users of the data should acknowledge the original authors of the
structural data.