Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8107171
Preview
| Coordinates | 8107171.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H15 N5 |
|---|---|
| Calculated formula | C11 H15 N5 |
| SMILES | C(=C)(C)c1c2c(n(C(C)C)n1)ncnc2N |
| Title of publication | Crystal structure of 1-isopropyl-3-(prop-1-en-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, C11H15N5 |
| Authors of publication | Wang, Yanjiao; Tang, Xiaoqin; Liu, Bin |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 4 |
| Pages of publication | 623 - 625 |
| a | 9.5677 ± 0.0016 Å |
| b | 8.1755 ± 0.0015 Å |
| c | 14.846 ± 0.003 Å |
| α | 90° |
| β | 93.783 ± 0.004° |
| γ | 90° |
| Cell volume | 1158.7 ± 0.4 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 3 |
| 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 | 0.0615 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1311 |
| Weighted residual factors for all reflections included in the refinement | 0.1425 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283654 (current) | 2023-05-10 | cif/ Adding structures of 8107171 via cif-deposit CGI script. |
8107171.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.