Information card for entry 1550700

Structure parameters

• Formula: C19 H14 N2 O4 S
• Calculated formula: C19 H14 N2 O4 S
• SMILES: s1c2c(nc1c1c(=O)oc3cc(OC(=O)N(C)C)ccc3c1)cccc2
• Title of publication: Evaluation of HOCl-generating anticancer agents by an ultrasensitive dual-mode fluorescent probe
• Authors of publication: Shi, Donglei; Chen, Shuqiang; Dong, Biao; Zhang, Yanhui; Sheng, Chunquan; James, Tony D.; Guo, Yuan
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 7.806 ± 0.002 Å
• b: 12.459 ± 0.004 Å
• c: 17.312 ± 0.005 Å
• α: 85.886 ± 0.006°
• β: 89.534 ± 0.006°
• γ: 76.326 ± 0.005°
• Cell volume: 1631.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1295
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No