Information card for entry 2239726

Structure parameters

• Chemical name: (5<i>R</i>*)-5-[(2<i>S</i>*,5<i>S</i>*)-1-Methoxy-5-phenylpyrrolidin-2-yl]-3-methylfuran-2(5<i>H</i>)-one
• Formula: C16 H19 N O3
• Calculated formula: C16 H19 N O3
• SMILES: O1C(=O)C(=C[C@@H]1[C@H]1N([C@@H](CC1)c1ccccc1)OC)C
• Title of publication: (5<i>R</i>*)-5-[(2<i>S</i>*,5<i>S</i>*)-1-Methoxy-5-phenylpyrrolidin-2-yl]-3-methylfuran-2(5<i>H</i>)-one
• Authors of publication: Oishi, Takeshi; Yoritate, Makoto; Sato, Takaaki; Chida, Noritaka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o839
• a: 6.5427 ± 0.0003 Å
• b: 10.8219 ± 0.0005 Å
• c: 19.8397 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1404.74 ± 0.12 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• 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: 0.0323
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes