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Information card for entry 1547006
Preview
Coordinates | 1547006.cif |
---|---|
Original paper (by DOI) | HTML |
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 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1547006.html
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