Information card for entry 7119028

Structure parameters

• Formula: C19 H19 F6 N O4
• Calculated formula: C19 H19 F6 N O4
• SMILES: c1(c(cc2cc(ccc2c1)OCC(=O)N(CC)CC)O)C(C(F)(F)F)(C(F)(F)F)O
• Title of publication: Design, synthesis and evaluation of novel (19)F magnetic resonance sensitive protein tyrosine phosphatase inhibitors.
• Authors of publication: Li, Yu; Xia, Guiquan; Guo, Qi; Wu, Li; Chen, Shizhen; Yang, Zhigang; Wang, Wei; Zhang, Zhong-Yin; Zhou, Xin; Jiang, Zhong-Xing
• Journal of publication: MedChemComm
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 1672 - 1680
• a: 7.7617 ± 0.0014 Å
• b: 9.9794 ± 0.0018 Å
• c: 13.124 ± 0.002 Å
• α: 101.841 ± 0.003°
• β: 100.386 ± 0.003°
• γ: 97.192 ± 0.003°
• Cell volume: 964.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No