Information card for entry 1547006

Structure parameters

• 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 ų
• 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