Information card for entry 7107761

Structure parameters

• Formula: C28 H24 Cl N O2 S
• Calculated formula: C28 H24 Cl N O2 S
• SMILES: c1(ccc(c(c1)/C=N/[C@@H](c1ccccc1)[C@@H](c1ccccc1)S(c1ccc(cc1)C)=O)O)Cl
• Title of publication: Design of chiral sulfoxide-Schiff base hybrids and their application in Cu-catalyzed asymmetric Henry reactions
• Authors of publication: Honggang Cheng; Liang-Qiu Lu; Tao Wang; Jia-Rong Chen; Wen-Jing Xiao
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5596
• a: 12.29 ± 0.004 Å
• b: 5.9017 ± 0.0017 Å
• c: 16.991 ± 0.005 Å
• α: 90°
• β: 104.225 ± 0.005°
• γ: 90°
• Cell volume: 1194.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No