Information card for entry 7158486

Structure parameters

• Formula: C9 H11 Cl N4 S
• Calculated formula: C9 H11 Cl N4 S
• SMILES: S(CC)C(n1c2ncnc(Cl)c2nc1)C
• Title of publication: Cross dehydrogenation coupling reaction of purine derivatives with thioethers.
• Authors of publication: Li, Xinjie; Qi, Peng; Du, Hongguang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 1058 - 1066
• a: 5.0066 ± 0.0004 Å
• b: 12.2115 ± 0.0007 Å
• c: 18.0086 ± 0.0015 Å
• α: 90°
• β: 91.708 ± 0.009°
• γ: 90°
• Cell volume: 1100.52 ± 0.14 ų
• Cell temperature: 113.6 ± 0.1 K
• Ambient diffraction temperature: 113.6 ± 0.1 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: 0.0424
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No