Information card for entry 2224694

Structure parameters

• Chemical name: (3a<i>S</i>,7a<i>S</i>)-5-[(<i>S</i>)-3,3,3-Trifluoro-2-methoxy-2- phenylpropanoyl]-2,3,4,5,6,7-hexahydro-1<i>H</i>- pyrrolo[3,4-<i>c</i>]pyridin-3(2<i>H</i>)-one monohydrate
• Formula: C17 H21 F3 N2 O4
• Calculated formula: C17 H21 F3 N2 O4
• SMILES: C1(=O)[C@H]2[C@@H](CN1)CCN(C2)C(=O)[C@@](c1ccccc1)(C(F)(F)F)OC.O
• Title of publication: (3a<i>S</i>,7a<i>S</i>)-5-[(<i>S</i>)-3,3,3-Trifluoro-2-methoxy-2-phenylpropanoyl]-2,3,4,5,6,7-hexahydro-1<i>H</i>-pyrrolo[3,4-<i>c</i>]pyridin-3(2<i>H</i>)-one monohydrate
• Authors of publication: Zhu, Huichun; Plewe, Michael B.; Rheingold, Arnold L.; Moore, Curtis; Yanovsky, Alex
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o175 - o176
• a: 8.487 ± 0.0004 Å
• b: 13.7152 ± 0.0007 Å
• c: 14.9113 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1735.69 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.034
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes