Information card for entry 1554496

Structure parameters

• Formula: C30 H25 N O3
• Calculated formula: C30 H25 N O3
• SMILES: N1(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2[C@](O)(C1=O)C(=O)CC
• Title of publication: N-Heterocyclic carbene catalyzed chemo- and enantioselective cross-benzoin reaction of aldehydes with isatins
• Authors of publication: Xu, Jianfeng; Peng, Jingyi; He, Chonglong; Ren, Hongjun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 172
• a: 8.5256 ± 0.0003 Å
• b: 16.9053 ± 0.0005 Å
• c: 8.9274 ± 0.0003 Å
• α: 90°
• β: 112.31 ± 0.004°
• γ: 90°
• Cell volume: 1190.37 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No