Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8105107
Preview
| Coordinates | 8105107.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H23 N O3 |
|---|---|
| Calculated formula | C27 H23 N O3 |
| SMILES | c12ccccc1ccc([C@H](C(=O)OCc1ccccc1)CCC(=O)c1ccccc1)n2 |
| Title of publication | Synthesis and crystal structure of benzyl 5-oxo-5-phenyl-2-(quinolin-2-yl)pentanoate, C27H23NO3 |
| Authors of publication | Wang, Li; An, Xiao-Xin; Cui, Yong-Fan; Dong, Wen-Kui |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 2 |
| Pages of publication | 359 - 360 |
| a | 5.8236 ± 0.0004 Å |
| b | 16.7277 ± 0.0013 Å |
| c | 10.5963 ± 0.0007 Å |
| α | 90° |
| β | 96.022 ± 0.002° |
| γ | 90° |
| Cell volume | 1026.55 ± 0.13 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153.15 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274837 (current) | 2022-05-03 | cif/ Adding structures of 8105107 via cif-deposit CGI script. |
8105107.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.