Information card for entry 7247301

Structure parameters

• Formula: C29 H27 N O5
• Calculated formula: C29 H27 N O5
• SMILES: o1c(cc(N(C(=O)C)CCc2cc(OC)c(OC)cc2)c(c1=O)c1ccccc1)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: 11.0361 ± 0.0005 Å
• b: 14.2348 ± 0.0005 Å
• c: 16.7656 ± 0.0006 Å
• α: 79.529 ± 0.003°
• β: 88.302 ± 0.003°
• γ: 75.05 ± 0.004°
• Cell volume: 2501.88 ± 0.18 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No