Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8105872
Preview
| Coordinates | 8105872.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H14 O3 |
|---|---|
| Calculated formula | C17 H14 O3 |
| SMILES | c12ccccc1c(ccc2OCC)C(=O)c1ccco1 |
| Title of publication | Crystal structure of (4-ethoxynaphthalen-1-yl)(furan-2-yl)methanone, C17H14O3 |
| Authors of publication | Li, Ming-Qiang; Wang, Peng; Wang, Kui; Ye, Fei; Fu, Ying |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 5 |
| Pages of publication | 855 - 856 |
| a | 17.373 ± 0.004 Å |
| b | 7.829 ± 0.0016 Å |
| c | 19.781 ± 0.004 Å |
| α | 90° |
| β | 93.62 ± 0.03° |
| γ | 90° |
| Cell volume | 2685.1 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0582 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1235 |
| Weighted residual factors for all reflections included in the refinement | 0.1313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278182 (current) | 2022-09-26 | cif/ Adding structures of 8105872 via cif-deposit CGI script. |
8105872.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.