Information card for entry 1516464

Structure parameters

• Formula: C26 H30 Cl N2 O4
• Calculated formula: C26 H30 Cl N2 O4
• SMILES: Clc1ccc(cc1)/C=C/C(=O)[C@]1(NC(=O)OC(C)(C)C)c2ccccc2N(C1=O)C.CCCCCC
• Title of publication: N-heterocyclic carbene-catalyzed chemoselective cross-aza-benzoin reaction of enals with isatin-derived ketimines: access to chiral quaternary aminooxindoles.
• Authors of publication: Xu, Jianfeng; Mou, Chengli; Zhu, Tingshun; Song, Bao-An; Chi, Yonggui Robin
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 3272 - 3275
• a: 21.651 ± 0.005 Å
• b: 8.9952 ± 0.0016 Å
• c: 13.072 ± 0.003 Å
• α: 90°
• β: 92.662 ± 0.01°
• γ: 90°
• Cell volume: 2543.1 ± 0.9 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1303
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No