Information card for entry 4035996

Structure parameters

• Formula: C27 H25 F N2 O5
• Calculated formula: C27 H25 F N2 O5
• SMILES: c1ccccc1CN1c2ccc(cc2/C2=C\C(=C/CCCN2C=C(C1=O)C(=O)OC)C(=O)OC)F
• 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: 7.7696 ± 0.0009 Å
• b: 19.945 ± 0.002 Å
• c: 15.1798 ± 0.0016 Å
• α: 90°
• β: 102.142 ± 0.004°
• γ: 90°
• Cell volume: 2299.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0993
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No