Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8107174
Preview
| Coordinates | 8107174.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H10 O5 |
|---|---|
| Calculated formula | C11 H10 O5 |
| SMILES | c12cc(ccc1cc(C(=O)C)c(=O)o2)O.O |
| Title of publication | Crystal structure of 3-acetyl-6-hydroxy-2H-chromen-2-one monohydrate, C11H10O5 |
| Authors of publication | Xiong, Zhi-Qiang; Yang, Ling; Xiao, Shu-Zhen; Yang, Chen-Yu; Nie, Xu-Liang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 4 |
| Pages of publication | 635 - 637 |
| a | 7.041 ± 0.003 Å |
| b | 9.339 ± 0.004 Å |
| c | 15.614 ± 0.006 Å |
| α | 90° |
| β | 103.03° |
| γ | 90° |
| Cell volume | 1000.3 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0399 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283657 (current) | 2023-05-10 | cif/ Adding structures of 8107174 via cif-deposit CGI script. |
8107174.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.