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Information card for entry 8105842
Preview
| Coordinates | 8105842.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H17 N5 O |
|---|---|
| Calculated formula | C10 H17 N5 O |
| SMILES | O=C(N1CCCCC1)CCc1n[nH]c(n1)N |
| Title of publication | Crystal structure of 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-(piperidin-1-yl)propan-1-one, C10H17N5O |
| Authors of publication | Tan, Lin Yuing; Lim, Felicia Phei Lin; Dolzhenko, Anton V.; Tiekink, Edward R.T. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 4 |
| Pages of publication | 761 - 763 |
| a | 8.1215 ± 0.0001 Å |
| b | 13.2833 ± 0.0002 Å |
| c | 11.0258 ± 0.0002 Å |
| α | 90° |
| β | 110.083 ± 0.002° |
| γ | 90° |
| Cell volume | 1117.14 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0335 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278107 (current) | 2022-09-23 | cif/ Adding structures of 8105842 via cif-deposit CGI script. |
8105842.cif |
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