Information card for entry 4038846

Structure parameters

• Formula: C18 H16 Cl N O3
• Calculated formula: C18 H16 Cl N O3
• SMILES: Clc1ccc(cc1)C1(c2oc(c(c2)C(=O)C)C)CC(=O)NC1=C
• Title of publication: Silver(I)-catalyzed Domino Cyclization/Cyclopropanation/Ring-Cleavage/Nucleophilic Substitution Reaction of Enynones with Enamines: Synthesis of 4-(furan-2-yl)-3,4-dihydro-2<i>H</i>-pyrrol-2-one.
• Authors of publication: Peng, Haiyun; Zhang, Yu; Zhu, Yang; Deng, Guisheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 10.01784 ± 0.00017 Å
• b: 10.98794 ± 0.00013 Å
• c: 15.5845 ± 0.0002 Å
• α: 90°
• β: 105.645 ± 0.0016°
• γ: 90°
• Cell volume: 1651.92 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No