Information card for entry 4029809

Structure parameters

• Formula: C19 H16 N2 O5
• Calculated formula: C19 H16 N2 O5
• SMILES: N12c3ccccc3O[C@@H]1C[C@H](C(=C2)C(=O)OC)c1ccc(N(=O)=O)cc1.N12c3ccccc3O[C@H]1C[C@@H](C(=C2)C(=O)OC)c1ccc(N(=O)=O)cc1
• Title of publication: Diastereoselective Construction of Tetrahydropyridine Fused Bicyclic Structures via Three-Component Domino Reaction.
• Authors of publication: Wan, Jie-Ping; Lin, Yunfang; Huang, Qing; Liu, Yunyun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 15
• Pages of publication: 7232 - 7238
• a: 14.761 ± 0.003 Å
• b: 31.143 ± 0.006 Å
• c: 7.2056 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3312.4 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1977
• Weighted residual factors for all reflections included in the refinement: 0.249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No