Information card for entry 4037711

Structure parameters

• Formula: C31 H25 Cl N2 O6
• Calculated formula: C31 H25 Cl N2 O6
• SMILES: Clc1cc2c(OC(=O)/C(C2=O)=C2/C(O)(N3C(=C2C(=O)c2ccccc2)NCC3)c2ccccc2)cc1.O=C(C)C
• Title of publication: Multicomponent cascade reaction by metal-free aerobic oxidation for synthesis of highly functionalized 2-amino-4-cumarinyl-5-arylpyrroles.
• Authors of publication: Zi, Quan-Xing; Yang, Chang-Long; Li, Kun; Luo, Qin; Lin, Jun; Yan, Sheng-Jiao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 9.639 ± 0.003 Å
• b: 11.716 ± 0.004 Å
• c: 13.177 ± 0.005 Å
• α: 89.481 ± 0.004°
• β: 78.344 ± 0.004°
• γ: 70.108 ± 0.004°
• Cell volume: 1367.6 ± 0.8 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No