Information card for entry 2224137

Structure parameters

• Chemical name: (3a<i>R</i>,6a<i>R</i>)-1-Phenyl-5-[(<i>R</i>)-1-phenylethyl]-3-[4-\ (trifluoromethyl)phenyl]-1,6a-dihydropyrrolo[3,4-<i>c</i>]pyrazole-\ 4,6(3a<i>H</i>,5<i>H</i>)-dione
• Formula: C26 H20 F3 N3 O2
• Calculated formula: C26 H20 F3 N3 O2
• SMILES: FC(F)(F)c1ccc(C2=NN([C@H]3C(=O)N(C(=O)[C@@H]23)[C@@H](c2ccccc2)C)c2ccccc2)cc1
• Title of publication: (3a<i>R</i>,6a<i>R</i>)-1-Phenyl-5-[(<i>R</i>)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]-1,6a-dihydropyrrolo[3,4-<i>c</i>]pyrazole-4,6(3a<i>H</i>,5<i>H</i>)-dione
• Authors of publication: Fronczek, Chris F.; Dürüst, Yaşar; Yildirim, Muhammet; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3196 - o3197
• a: 8.7982 ± 0.0015 Å
• b: 9.3064 ± 0.0015 Å
• c: 25.992 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2128.2 ± 0.6 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes