Information card for entry 1550695

Structure parameters

• Formula: C19 H14 N2 O3 S2
• Calculated formula: C19 H14 N2 O3 S2
• SMILES: S=C(N(C)C)Oc1cc2oc(=O)c(cc2cc1)c1sc2ccccc2n1
• 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: 6.515 ± 0.008 Å
• b: 11.778 ± 0.016 Å
• c: 22.99 ± 0.03 Å
• α: 90°
• β: 99.01 ± 0.04°
• γ: 90°
• Cell volume: 1742 ± 4 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: 0.1968
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No