Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1544312
Preview
| Coordinates | 1544312.cif |
|---|---|
| Structure factors | 1544312.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-[5-(Pyridin-4-yl)-1,3,4-oxadiazol-2-yl]-4<i>H</i>-chromen-4-one |
|---|---|
| Formula | C16 H9 N3 O3 |
| Calculated formula | C16 H9 N3 O3 |
| SMILES | C1(=O)c2ccccc2OC=C1c1oc(nn1)c1ccncc1 |
| Title of publication | 3-[5-(Pyridin-4-yl)-1,3,4-oxadiazol-2-yl]-4<i>H</i>-chromen-4-one |
| Authors of publication | Koh, Dongsoo |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 10 |
| Pages of publication | x161625 |
| a | 6.7439 ± 0.0002 Å |
| b | 10.8441 ± 0.0003 Å |
| c | 17.7415 ± 0.0006 Å |
| α | 90° |
| β | 100.732 ± 0.0013° |
| γ | 90° |
| Cell volume | 1274.77 ± 0.07 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.061 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187412 (current) | 2016-10-19 | cif/ hkl/ Adding structures of 1544312 via cif-deposit CGI script. |
1544312.cif 1544312.hkl |
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.