Information card for entry 4035997

Structure parameters

• Formula: C27 H25 Cl N2 O5
• Calculated formula: C27 H25 Cl N2 O5
• SMILES: c1ccccc1CN1C(=O)C(=CN2C(=CC(=CCCC2)C(=O)OC)c2c1ccc(c2)Cl)C(=O)OC
• 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: 7.7039 ± 0.0011 Å
• b: 20.96 ± 0.003 Å
• c: 15.257 ± 0.003 Å
• α: 90°
• β: 102.356 ± 0.005°
• γ: 90°
• Cell volume: 2406.5 ± 0.7 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: 0.1335
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.155
• 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: Yes
• Has Fobs: No