Information card for entry 7110056

Structure parameters

• Formula: C19 H23 N O4
• Calculated formula: C19 H23 N O4
• SMILES: N12[C@H]([C@H](C[C@]1(CCC2)C(=O)OC)C(=O)OC)/C=C/c1ccccc1.N12[C@@H]([C@@H](C[C@@]1(CCC2)C(=O)OC)C(=O)OC)/C=C/c1ccccc1
• Title of publication: Multicomponent synthesis of unnatural pyrrolizidines using 1,3-dipolar cycloaddition of proline esters
• Authors of publication: Juan Mancebo-Aracil; Carmen Najera; Jose M. Sansano
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11218
• a: 10.2542 ± 0.0017 Å
• b: 24.002 ± 0.004 Å
• c: 14.842 ± 0.002 Å
• α: 90°
• β: 104.39 ± 0.005°
• γ: 90°
• Cell volume: 3538.3 ± 1 ų
• Cell temperature: 297 ± 1 K
• Ambient diffraction temperature: 297 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2355
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No