Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1542660
Preview
| Coordinates | 1542660.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H16 F2 N O4 P S |
|---|---|
| Calculated formula | C21 H16 F2 N O4 P S |
| SMILES | [P]1(=O)(c2c(O)cccc2F)c2c(Oc3c1c(F)ccc3)cccc2OC(=S)N(C)C |
| Title of publication | Synthesis of Phosphorus-Centered and Chalcogen-Bridged Concave Molecules: Modulation of Bowl Geometries and Packing Structures by Changing Bridging Atoms. |
| Authors of publication | Yamamura, Masaki; Hasegawa, Toru; Nabeshima, Tatsuya |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 4 |
| Pages of publication | 816 - 819 |
| a | 11.099 ± 0.003 Å |
| b | 11.479 ± 0.003 Å |
| c | 14.854 ± 0.003 Å |
| α | 90° |
| β | 95.89 ± 0.002° |
| γ | 90° |
| Cell volume | 1882.5 ± 0.8 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0687 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542660.cif |
| 177310 | 2016-03-04 | cif/ Adding structures of 1542660 via cif-deposit CGI script. |
1542660.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.