Information card for entry 4035986

Structure parameters

• Formula: C21 H21 Cl N2 O5
• Calculated formula: C21 H21 Cl N2 O5
• SMILES: CN1c2ccc(cc2/C(=C(/C=C/2CCCN2/C=C/C(=O)OC)\C(=O)OC)C1=O)Cl
• 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: 8.937 ± 0.0017 Å
• b: 9.5663 ± 0.0018 Å
• c: 11.885 ± 0.002 Å
• α: 95.002 ± 0.006°
• β: 90.131 ± 0.006°
• γ: 99.912 ± 0.006°
• Cell volume: 997 ± 0.3 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: 0.0897
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No