Information card for entry 1547871

Structure parameters

• Formula: C19 H24 N4 O S
• Calculated formula: C19 H24 N4 O S
• SMILES: S1c2c(N(c3c1cc(N(C)C)cc3)C(=O)N(C)C)ccc(N(C)C)c2
• Title of publication: Deformylation reaction-based probe for <i>in vivo</i> imaging of HOCl.
• Authors of publication: Wei, Peng; Yuan, Wei; Xue, Fengfeng; Zhou, Wei; Li, Ruohan; Zhang, Datong; Yi, Tao
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 495 - 501
• a: 5.9414 ± 0.0011 Å
• b: 15.879 ± 0.003 Å
• c: 19.207 ± 0.004 Å
• α: 90°
• β: 94.096 ± 0.003°
• γ: 90°
• Cell volume: 1807.4 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No