Information card for entry 7061508

Structure parameters

• Formula: C29 H24 N4 O5
• Calculated formula: C29 H24 N4 O5
• SMILES: c1(ccccc1)c1c(c(N)c(/C(=C\2C(=O)N(N=C2C)c2ccccc2)C(=O)OC)cc1C(=O)OCC)C#N
• Title of publication: Organocatalytic (5+1) benzannulation of Morita–Baylis–Hillman carbonates: synthesis of multisubstituted 4-benzylidene pyrazolones
• Authors of publication: He, Shurong; Wang, Jie; Zheng, Jinfeng; Luo, Qing-Qing; Leng, Haijun; Zheng, Sixiang; Peng, Cheng; Han, Bo; Zhan, Gu
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 24
• Pages of publication: 11617 - 11622
• a: 9.1555 ± 0.0003 Å
• b: 9.7802 ± 0.0003 Å
• c: 15.0579 ± 0.0005 Å
• α: 87.333 ± 0.002°
• β: 85.052 ± 0.002°
• γ: 86.919 ± 0.002°
• Cell volume: 1340.17 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1202
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No