Information card for entry 4023831

Structure parameters

• Formula: C24 H33 Cl4 N3 O2 S
• Calculated formula: C24 H33 Cl4 N3 O2 S
• Title of publication: Kinetic Resolution of Racemic Alcohols Using Thioamide Modified 1-Methyl-histidine Methyl Ester
• Authors of publication: Xue-Li Geng; Jia Wang; Guo-Xing Li; Peng Chen; Shu-Fang Tian; Jin Qu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8558 - 8562
• a: 22.551 ± 0.01 Å
• b: 8.405 ± 0.003 Å
• c: 15.485 ± 0.007 Å
• α: 90°
• β: 93.528 ± 0.008°
• γ: 90°
• Cell volume: 2929 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2095
• Weighted residual factors for all reflections included in the refinement: 0.2272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No