Information card for entry 1554868

Structure parameters

• Common name: 4-spiropyrazolone
• Chemical name: 3-(4-chlorophenyl)-7-methoxy-3'-methyl-1'-phenyl-3H-spiro[benzofuran-2,4'-pyrazol]-5'(1'H)-one
• Formula: C24 H19 Cl N2 O3
• Calculated formula: C24 H19 Cl N2 O3
• SMILES: Clc1ccc([C@@H]2[C@@]3(Oc4c2cccc4OC)C(=O)N(N=C3C)c2ccccc2)cc1
• Title of publication: Organocatalytic asymmetric [4 + 1] annulation of in situ generated ortho-quinomethanes with 4-halo pyrazolones: straightforward access to chiral spiro-benzofuran pyrazolones
• Authors of publication: Chu, Ming-Ming; Qi, Suo-Suo; Wang, Yi-Feng; Wang, Biao; Jiang, Zhen-Hui; Xu, Dan-Qian; Xu, Zhen-Yuan
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 1977
• a: 5.9309 ± 0.0006 Å
• b: 17.47 ± 0.002 Å
• c: 19.675 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2038.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No