Information card for entry 4035992

Structure parameters

• Formula: C20 H19 F N2 O5
• Calculated formula: C20 H19 F N2 O5
• SMILES: c12ccc(c3c1[C@H](C(=O)N2)/C(=C\[C@H]1CCCN1/C=C3/C(=O)OC)C(=O)OC)F.c12ccc(c3c1[C@@H](C(=O)N2)/C(=C\[C@@H]1CCCN1/C=C3/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: 8.8658 ± 0.0011 Å
• b: 17.995 ± 0.002 Å
• c: 11.1606 ± 0.0014 Å
• α: 90°
• β: 92.884 ± 0.004°
• γ: 90°
• Cell volume: 1778.3 ± 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: 0.0847
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No