Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4516892
Preview
| Coordinates | 4516892.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H29 N O3 |
|---|---|
| Calculated formula | C23 H29 N O3 |
| SMILES | O([C@H]([C@H]1[C@H](C(=O)c2ccccc2)C1)C)C(=O)NC12CC3CC(C1)CC(C2)C3 |
| Title of publication | Anti-addition of Dimethylsulfoxonium Methylide to Acyclic α,β-Unsaturated Ketones and Its Application in Formal Synthesis of an Eicosanoid. |
| Authors of publication | Angamuthu, Venkatachalam; Chang, Wen-Jung; Hou, Duen-Ren |
| Journal of publication | ACS omega |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 8 |
| Pages of publication | 4088 - 4099 |
| a | 12.4742 ± 0.0005 Å |
| b | 9.8102 ± 0.0004 Å |
| c | 17.1419 ± 0.0008 Å |
| α | 90° |
| β | 103.499 ± 0.002° |
| γ | 90° |
| Cell volume | 2039.78 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.087 |
| Residual factor for significantly intense reflections | 0.0704 |
| Weighted residual factors for significantly intense reflections | 0.1821 |
| Weighted residual factors for all reflections included in the refinement | 0.1971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516892.cif |
| 255262 | 2020-08-12 | cif/4 Fixing Z values and formulae |
4516892.cif |
| 239620 | 2019-11-24 | cif/ Adding structures of 4516892 via cif-deposit CGI script. |
4516892.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.