Information card for entry 4035478

Structure parameters

• Formula: C13 H11 Cl N4 O
• Calculated formula: C13 H11 Cl N4 O
• SMILES: Clc1ncnc2n(cnc12)Cc1ccc(OC)cc1
• Title of publication: C-H Amination of Purine Derivatives via Radical Oxidative Coupling.
• Authors of publication: Luo, Zheng; Jiang, Ziyang; Jiang, Wei; Lin, Dongen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3710 - 3718
• a: 7.8846 ± 0.0003 Å
• b: 11.677 ± 0.0005 Å
• c: 13.4919 ± 0.0006 Å
• α: 90°
• β: 99.108 ± 0.004°
• γ: 90°
• Cell volume: 1226.52 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No