Information card for entry 2242863

Structure parameters

• Common name: Idelalisib t-BuOH monosolvate dihydrate
• Chemical name: 5-Fluoro-3-phenyl-2-[(1<i>S</i>)-1-(9<i>H</i>-purin-6-ylamino)propyl]quinazolin-4(3<i>H</i>)-one <i>tert</i>-butanol monosolvate dihydrate
• Formula: C26 H32 F N7 O4
• Calculated formula: C26 H32 F N7 O4
• SMILES: n1(c(=O)c2c(nc1[C@@H](Nc1ncnc3[nH]cnc13)CC)cccc2F)c1ccccc1.C(C)(C)(C)O.O.O
• Title of publication: Crystal structure of idelalisib <i>tert</i>-butanol monosolvate dihydrate
• Authors of publication: Nerdinger, Sven; Stefinovic, Marijan; Richter, Frank; Olma, Jacek; Brysz, Michal; Walker, Tracy; Kahlenberg, Volker; Gelbrich, Thomas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• Pages of publication: 414 - 417
• a: 21.3758 ± 0.0006 Å
• b: 9.2781 ± 0.0003 Å
• c: 13.9722 ± 0.0005 Å
• α: 90°
• β: 102.654 ± 0.003°
• γ: 90°
• Cell volume: 2703.75 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes