Information card for entry 4035990

Structure parameters

• Formula: C21 H19 F3 N2 O5
• Calculated formula: C21 H19 F3 N2 O5
• SMILES: c12c(C(F)(F)F)cccc1C(=C(\C=C1/CCCN1/C=C/C(=O)OC)C(=O)OC)/C(=O)N2
• 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: 8.473 ± 0.003 Å
• b: 11.408 ± 0.003 Å
• c: 12.922 ± 0.004 Å
• α: 97.836 ± 0.009°
• β: 100.573 ± 0.01°
• γ: 101.321 ± 0.01°
• Cell volume: 1184.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.2143
• Weighted residual factors for all reflections included in the refinement: 0.237
• 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: Yes
• Has Fobs: No