Information card for entry 2238919

Structure parameters

• Common name: (<i>S</i>)-(+)-<i>cis</i>-4'-Benzyloxypraziquantel
• Chemical name: (<i>S</i>)-(+)-2-[<i>cis</i>-4-(Benzyloxy)cyclohexanecarbonyl]-1,2,3,6,7,11b-hexahydro-4<i>H</i>-pyrazino[2,1-<i>a</i>]isoquinolin-4-one
• Formula: C26 H30 N2 O3
• Calculated formula: C26 H30 N2 O3
• SMILES: O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)[C@@H]1CC[C@@H](CC1)OCc1ccccc1
• Title of publication: (<i>S</i>)-(+)-<i>cis</i>-4'-Benzyloxypraziquantel
• Authors of publication: Cedillo-Cruz, Alberto; Aguilar, María Isabel; Jung-Cook, Helgi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1835 - o1836
• a: 15.007 ± 0.002 Å
• b: 10.3322 ± 0.0008 Å
• c: 16.019 ± 0.002 Å
• α: 90°
• β: 117.399 ± 0.013°
• γ: 90°
• Cell volume: 2205.2 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0913
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No