Information card for entry 2234751

Structure parameters

• Chemical name: (1<i>S</i>,2<i>E</i>,6<i>R</i>,7a<i>R</i>)-2-Benzylidene-1,6-dihydroxy- 2,3,5,6,7,7a-hexahydro-1<i>H</i>-pyrrolizin-3-one
• Formula: C14 H15 N O3
• Calculated formula: C14 H15 N O3
• SMILES: O[C@H]1CN2C(=O)/C(=C/c3ccccc3)[C@H](O)[C@H]2C1
• Title of publication: (1<i>S</i>,2<i>E</i>,6<i>R</i>,7a<i>R</i>)-2-Benzylidene-1,6-dihydroxy-2,3,5,6,7,7a-hexahydro-1<i>H</i>-pyrrolizin-3-one
• Authors of publication: Oliveira, F. L.; Freire, K. R. L.; Aparicio, R.; Coelho, F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1572
• a: 6.5007 ± 0.0003 Å
• b: 13.6783 ± 0.0007 Å
• c: 13.8382 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1230.47 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.037
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes