Information card for entry 7247298

Structure parameters

• Formula: C35 H30 Cl N O6
• Calculated formula: C35 H30 Cl N O6
• SMILES: Clc1ccc(C(=O)N(c2c(c(=O)oc(c3ccc(OC)cc3)c2)c2ccccc2)CCc2cc(OC)c(OC)cc2)cc1
• Title of publication: Green and effective synthesis of multisubstituted α-pyrones via K2CO3 catalyzed formal insertion of ketenimines into C(CO)–C bonds of 1,3-diketones
• Authors of publication: Luo, Jian; Zhong, Ai-Qing; Qiu, Jia-Hao; Liu, Xiong-Wei; Tian, You-Ping; Zhang, Bao-Hua; Chen, Guo-Shu; Shu, Wei; Liu, Yun-Lin
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 20
• Pages of publication: 8057 - 8067
• a: 10.4332 ± 0.0005 Å
• b: 10.0121 ± 0.0004 Å
• c: 27.9684 ± 0.0013 Å
• α: 90°
• β: 98.05 ± 0.004°
• γ: 90°
• Cell volume: 2892.7 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No