Information card for entry 4035991

Structure parameters

• Formula: C21 H22 N2 O5
• Calculated formula: C21 H22 N2 O5
• SMILES: C1CC[C@H]2C=C(C(=O)OC)[C@@H]3C(=O)Nc4c3c(C(=CN12)C(=O)OC)c(C)cc4.C1CC[C@@H]2C=C(C(=O)OC)[C@H]3C(=O)Nc4c3c(C(=CN12)C(=O)OC)c(C)cc4
• Title of publication: Construction of Unique Eight- or Nine-Membered Polyheterocyclic Systems via Multicomponent Reaction of l-Proline, Alkyl Propiolate, and Isatin.
• Authors of publication: Cao, Jun; Yang, Fan; Sun, Jing; Huang, Ying; Yan, Chao-Guo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 622 - 635
• a: 9.0321 ± 0.001 Å
• b: 18.163 ± 0.002 Å
• c: 11.1885 ± 0.0013 Å
• α: 90°
• β: 92.013 ± 0.004°
• γ: 90°
• Cell volume: 1834.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0849
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No