Information card for entry 7158090

Structure parameters

• Formula: C20 H17 Cl N4 O2
• Calculated formula: C20 H17 Cl N4 O2
• Title of publication: Iodine-catalyzed oxidative functionalization of purines with (thio)ethers or methylarenes for the synthesis of purin-8-one analogues.
• Authors of publication: Zhuge, Juanping; Jiang, Ziyang; Jiang, Wei; Histand, Gary; Lin, Dongen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 23
• Pages of publication: 5121 - 5126
• a: 14.3648 ± 0.0011 Å
• b: 14.4679 ± 0.0012 Å
• c: 8.6646 ± 0.0007 Å
• α: 90°
• β: 101.1 ± 0.008°
• γ: 90°
• Cell volume: 1767.1 ± 0.3 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0441
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No