Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1547006
Preview
| Coordinates | 1547006.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (S)-4-amino-2-(6-chloro-1-(3,3,4,4,4-pentafluorobutyl) -1H-indazol-3-yl)-5-methyl-5-phenyl-5,7-dihydro -6H-pyrrolo[2,3-d]pyrimidin-6-one |
|---|---|
| Formula | C24 H18 Cl F5 N6 O |
| Calculated formula | C24 H18 Cl F5 N6 O |
| SMILES | C1(=O)[C@@](c2c(nc(c3c4ccc(cc4n(CCC(C(F)(F)F)(F)F)n3)Cl)nc2N1)N)(C)c1ccccc1 |
| Title of publication | Selective Formation of Functionalized α-Quaternary Malononitriles toward 5,5-Disubstituted Pyrrolopyrimidinones. |
| Authors of publication | Whitehead, Alan; Zhang, Yong; McCabe Dunn, Jamie; Sherer, Edward C.; Lam, Yu-Hong; Stelmach, John; Sun, Aaron; Shiroda, Melisa; Orr, Robert K.; Waddell, Sherman T.; Raghavan, Subharekha |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 17 |
| Pages of publication | 4448 - 4451 |
| a | 17.34103 ± 0.00012 Å |
| b | 17.34103 ± 0.00012 Å |
| c | 15.00551 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3907.79 ± 0.05 Å3 |
| Cell temperature | 273 K |
| Ambient diffraction temperature | 273 K |
| Number of distinct elements | 6 |
| Space group number | 170 |
| Hermann-Mauguin space group symbol | P 65 |
| Hall space group symbol | P 65 |
| Residual factor for all reflections | 0.0313 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0757 |
| Weighted residual factors for all reflections included in the refinement | 0.0769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
1547006.cif |
| 200515 | 2017-09-12 | cif/ Adding structures of 1547006 via cif-deposit CGI script. |
1547006.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.