Information card for entry 2240038

Structure parameters

• Chemical name: 4'-(6,7-Dimethoxy-3,4-dihydro-1<i>H</i>-isoquinolin-2-yl-\ methyl)-biphenyl-4-ol methanol disolvate
• Formula: C26 H33 N O5
• Calculated formula: C26 H33 N O5
• SMILES: O(c1cc2CN(Cc3ccc(c4ccc(O)cc4)cc3)CCc2cc1OC)C.OC.OC
• Title of publication: Crystallographic study of PET radiotracers in clinical evaluation for early diagnosis of Alzheimers
• Authors of publication: Altomare, Angela; Capparelli, Elena; Carrieri, Antonio; Colabufo, Nicola A.; Moliterni, Anna; Rizzi, Rosanna; Siliqi, Dritan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1149 - o1150
• a: 8.894 ± 0.002 Å
• b: 13.7187 ± 0.0016 Å
• c: 10.68 ± 0.002 Å
• α: 90°
• β: 111.575 ± 0.017°
• γ: 90°
• Cell volume: 1211.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1666
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes