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Information card for entry 8106888
Preview
| Coordinates | 8106888.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H15 N3 O2 |
|---|---|
| Calculated formula | C12 H15 N3 O2 |
| SMILES | O(C1N(C(=O)N(N=1)Cc1c(C)cccc1)C)C |
| Title of publication | Crystal structure of 5-methoxy-4-methyl-2-(2-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one, C12H15N3O2 |
| Authors of publication | Lei, Chao; Shen-Tu, Chao; Wu, Hong-Ke; Liu, Xing-Hai |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 2 |
| Pages of publication | 405 - 406 |
| a | 10.48 ± 0.003 Å |
| b | 14.608 ± 0.004 Å |
| c | 8.3398 ± 0.0017 Å |
| α | 90° |
| β | 106.753 ± 0.018° |
| γ | 90° |
| Cell volume | 1222.6 ± 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1333 |
| Residual factor for significantly intense reflections | 0.07 |
| Weighted residual factors for significantly intense reflections | 0.1896 |
| Weighted residual factors for all reflections included in the refinement | 0.2377 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.923 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281745 (current) | 2023-03-08 | cif/ Adding structures of 8106888 via cif-deposit CGI script. |
8106888.cif |
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Users of the data should acknowledge the original authors of the
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