Information card for entry 2216311

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-2-diethylamino-9-phenyl-1H-purin-6(9H)-one
• Formula: C21 H20 Cl N5 O
• Calculated formula: C21 H20 Cl N5 O
• SMILES: c1ccccc1n1cnc2c1nc(n(c2=O)c1ccc(cc1)Cl)N(CC)CC
• Title of publication: 1-(4-Chlorophenyl)-2-diethylamino-9-phenyl-1<i>H</i>-purin-6(9<i>H</i>)-one
• Authors of publication: Huang, Nian-Yu; Zhong, Ying; Wang, Wen-Qin; Chen, Xiang; Yang, Jin-Shou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4737 - o4737
• a: 13.4911 ± 0.0012 Å
• b: 8.3947 ± 0.0008 Å
• c: 17.4615 ± 0.0016 Å
• α: 90°
• β: 100.674 ± 0.002°
• γ: 90°
• Cell volume: 1943.4 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 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: 0.0784
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes