Information card for entry 7247299

Structure parameters

• Formula: C36 H27 N O
• Calculated formula: C36 H27 N O
• SMILES: O=C(N(c1ccc(cc1)C)c1cc(c2ccccc2)c2c(c1c1ccccc1)cccc2)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: 10.3653 ± 0.0009 Å
• b: 11.5399 ± 0.0008 Å
• c: 12.1483 ± 0.0009 Å
• α: 86.936 ± 0.006°
• β: 75.711 ± 0.007°
• γ: 69.063 ± 0.007°
• Cell volume: 1314.21 ± 0.19 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 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: 0.0652
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No