Information card for entry 4035987

Structure parameters

• Formula: C24 H29 N3 O6
• Calculated formula: C24 H29 N3 O6
• SMILES: c12ccc(C)cc1C(=C(\C=C\1CCCN1/C=C/C(=O)OC)C(=O)OC)\C(=O)N2.C(=O)N(C)C
• 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: 9.958 ± 0.003 Å
• b: 10.022 ± 0.003 Å
• c: 13.449 ± 0.004 Å
• α: 82.113 ± 0.008°
• β: 74.432 ± 0.009°
• γ: 67.704 ± 0.008°
• Cell volume: 1195.3 ± 0.6 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: 0.1021
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No