Information card for entry 7247297

Structure parameters

• Formula: C40 H33 N O5
• Calculated formula: C40 H33 N O5
• SMILES: O=C(N(c1c(c2ccc(c3ccccc3)cc2)c(=O)oc(c1)c1ccccc1)CCc1cc(OC)c(OC)cc1)c1ccccc1
• 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: 13.552 ± 0.0014 Å
• b: 10.2862 ± 0.001 Å
• c: 23.234 ± 0.003 Å
• α: 90°
• β: 95.963 ± 0.01°
• γ: 90°
• Cell volume: 3221.3 ± 0.6 ų
• Cell temperature: 292.99 ± 0.1 K
• Ambient diffraction temperature: 292.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.1788
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No