Information card for entry 4035981

Structure parameters

• Formula: C28 H28 N2 O5
• Calculated formula: C28 H28 N2 O5
• SMILES: c1ccccc1CN1C(=O)/C(=C(\C=C\2CCCN2/C=C/C(=O)OC)C(=O)OC)c2cc(C)ccc12
• 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: 9.571 ± 0.002 Å
• b: 10.703 ± 0.003 Å
• c: 12.016 ± 0.003 Å
• α: 82.755 ± 0.009°
• β: 83.644 ± 0.009°
• γ: 86.742 ± 0.008°
• Cell volume: 1212.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2505
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No