Information card for entry 7043587

Structure parameters

• Formula: C9 H11 N5 O2 S
• Calculated formula: C9 H11 N5 O2 S
• SMILES: S=C1NC(=O)Nc2nccnc12.O=CN(C)C
• Title of publication: Xanthine oxidase‒product complexes probe the importance of substrate/product orientation along the reaction coordinate
• Authors of publication: Yang, Jing; Dong, Chao; Kirk, Martin L.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 5.5656 ± 0.0003 Å
• b: 8.5877 ± 0.0004 Å
• c: 12.2172 ± 0.0007 Å
• α: 95.751 ± 0.004°
• β: 98.795 ± 0.003°
• γ: 101.942 ± 0.003°
• Cell volume: 559.3 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 172.99 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: 0.0588
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No