Information card for entry 4104334

Structure parameters

• Formula: C19 H26 N2 O6
• Calculated formula: C19 H26 N2 O6
• SMILES: O=C(OCC)C1=C(Cc2ccc(N(=O)=O)cc2)N[C@H](C[C@H]1C(=O)OCC)C.O=C(OCC)C1=C(Cc2ccc(N(=O)=O)cc2)N[C@@H](C[C@@H]1C(=O)OCC)C
• Title of publication: Phosphine-Promoted [3 + 3] Annulations of Aziridines With Allenoates: Facile Entry Into Highly Functionalized Tetrahydropyridines
• Authors of publication: Hongchao Guo; Qihai Xu; Ohyun Kwon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 6318 - 6319
• a: 11.115 ± 0.0015 Å
• b: 10.6621 ± 0.0015 Å
• c: 16.808 ± 0.002 Å
• α: 90°
• β: 107.044 ± 0.002°
• γ: 90°
• Cell volume: 1904.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1283
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No