Information card for entry 2220658

Structure parameters

• Chemical name: (3<i>S</i>,7a<i>R</i>)-7-Methoxy-7a-methyl-3-phenyl-2,3- dihydropyrrolo[2,1-b]oxazol-5(7a<i>H</i>)-one
• Formula: C14 H15 N O3
• Calculated formula: C14 H15 N O3
• SMILES: N12[C@H](c3ccccc3)CO[C@]2(C(=CC1=O)OC)C
• Title of publication: (3<i>S</i>,7a<i>R</i>)-7-Methoxy-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-<i>b</i>]oxazol-5(7a<i>H</i>)-one
• Authors of publication: Zheng, Jian-Feng; Jiang, Li-Jiao; Ye, Jian-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o27
• a: 7.8238 ± 0.001 Å
• b: 5.9033 ± 0.0007 Å
• c: 13.711 ± 0.003 Å
• α: 90°
• β: 96.597 ± 0.014°
• γ: 90°
• Cell volume: 629.07 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0925
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes