Information card for entry 2234750

Structure parameters

• Chemical name: (1<i>S</i>,2<i>E</i>,6<i>R</i>,7a<i>R</i>)-1,6-Dihydroxy-2- (4-nitrobenzylidene)-2,3,5,6,7,7a-hexahydro-1<i>H</i>-pyrrolizin-3-one
• Formula: C14 H14 N2 O5
• Calculated formula: C14 H14 N2 O5
• SMILES: O=N(=O)c1ccc(/C=C2/C(=O)N3C[C@H](O)C[C@@H]3[C@H]2O)cc1
• Title of publication: (1<i>S</i>,2<i>E</i>,6<i>R</i>,7a<i>R</i>)-1,6-Dihydroxy-2-(4-nitrobenzylidene)-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: o1570 - o1571
• a: 6.8289 ± 0.0006 Å
• b: 7.0433 ± 0.0006 Å
• c: 26.618 ± 0.003 Å
• α: 90°
• β: 92.335 ± 0.004°
• γ: 90°
• Cell volume: 1279.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0255
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes