Information card for entry 7129343

Structure parameters

• Formula: C22 H22 Cl N O6
• Calculated formula: C22 H22 Cl N O6
• SMILES: Clc1c2ccc(N(CC)CC)cc2oc(=O)c1/C=C/C=C1\C(=O)OC(OC1=O)(C)C
• Title of publication: Host–guest type multiple site fluorescent probe for GSH detection in living organisms
• Authors of publication: Liu, Tao; Yue, Yongkang; Zhai, Yunze; Guo, Zilong; Zhao, Wenjing; Yang, Xufeng; Chen, Dongdong; Yin, Caixia
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 9.6535 ± 0.0003 Å
• b: 14.5524 ± 0.0004 Å
• c: 14.1991 ± 0.0005 Å
• α: 90°
• β: 90.901 ± 0.001°
• γ: 90°
• Cell volume: 1994.47 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No