Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8106648
Preview
| Coordinates | 8106648.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H20 N4 O2 |
|---|---|
| Calculated formula | C17 H20 N4 O2 |
| SMILES | c1(c2c(=O)[nH]c(c3c(cccc3)OCC)nn2c(CCC)n1)C |
| Title of publication | Crystal structure of 2-(2-ethoxyphenyl)-7-propyl-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one, C17H20N4O2 |
| Authors of publication | Wang, Kun-Yan; Yang, Xiao-Li |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 5 |
| Pages of publication | 703 - 705 |
| a | 7.2692 ± 0.0004 Å |
| b | 10.5261 ± 0.0005 Å |
| c | 20.9563 ± 0.001 Å |
| α | 95.422 ± 0.002° |
| β | 95.122 ± 0.002° |
| γ | 96.574 ± 0.002° |
| Cell volume | 1577.69 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1013 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280727 (current) | 2023-02-01 | cif/ Adding structures of 8106648 via cif-deposit CGI script. |
8106648.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.