Information card for entry 7223486

Structure parameters

• Chemical name: MSW-167
• Formula: C33 H45 Cl N2 O3
• Calculated formula: C33 H45 Cl N2 O2.9
• Title of publication: Synthesis and biological evaluation of novel 2,3-pyrazole ring-substituted-4,4-dimethyl lithocholic acid derivatives as selective protein tyrosine phosphatase 1B (PTP1B) inhibitors with cellular efficacy
• Authors of publication: Mao, Shi-Wei; Shuai, Lin; He, Hai-Bing; Pan, Na; Gao, Li-Xin; Yu, Li-Fang; Li, Jia; Li, Jing-Ya; Yang, Fan
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 129
• Pages of publication: 106551
• a: 12.474 ± 0.003 Å
• b: 6.1241 ± 0.0017 Å
• c: 19.93 ± 0.006 Å
• α: 90°
• β: 100.744 ± 0.006°
• γ: 90°
• Cell volume: 1495.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.115
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No