Information card for entry 7126561

Structure parameters

• Formula: C10 H17 N5 O7 S
• Calculated formula: C10 H17 N5 O7 S
• SMILES: S=C1Nc2c(=O)[nH]c(N)nc2N1[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O1.O.O
• Title of publication: Oxidation of 8-thioguanosine gives redox-responsive hydrogels and reveals intermediates in a desulfurization pathway.
• Authors of publication: Xiao, Songjun; Lee, Wes; Chen, Fu; Zavalij, Peter Y.; Gutierrez, Osvaldo; Davis, Jeffery T.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 51
• Pages of publication: 6981 - 6984
• a: 23.123 ± 0.002 Å
• b: 9.7734 ± 0.0009 Å
• c: 6.3397 ± 0.0006 Å
• α: 90°
• β: 91.2914 ± 0.0014°
• γ: 90°
• Cell volume: 1432.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No