Information card for entry 4120522

Structure parameters

• Formula: C20 H18 N6 O2
• Calculated formula: C20 H18 N6 O2
• SMILES: c1(ncnc2c1ncn2C(C)C)c1ccccc1Nc1cc(ccc1)N(=O)=O
• Title of publication: Hydrogen-Bond-Assisted Controlled C-H Functionalization via Adaptive Recognition of a Purine Directing Group.
• Authors of publication: Kim, Hyun Jin; Ajitha, Manjaly J.; Lee, Yongjae; Ryu, Jaeyune; Kim, Jin; Lee, Yunho; Jung, Yousung; Chang, Sukbok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 3
• Pages of publication: 1132 - 1140
• a: 12.439 ± 0.002 Å
• b: 10.0614 ± 0.0017 Å
• c: 14.778 ± 0.002 Å
• α: 90°
• β: 104.288 ± 0.004°
• γ: 90°
• Cell volume: 1792.3 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.1122
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No