Information card for entry 1550699

Structure parameters

• Formula: C18 H16 N2 O2 S2
• Calculated formula: C18 H16 N2 O2 S2
• SMILES: s1c(nc2c1cccc2)c1cc(cc(c1OC(=S)N(C)C)C=O)C
• 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: 11.9911 ± 0.0019 Å
• b: 16.171 ± 0.003 Å
• c: 11.1317 ± 0.0018 Å
• α: 90°
• β: 117.048 ± 0.003°
• γ: 90°
• Cell volume: 1922.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0815
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No