Information card for entry 2214004

Structure parameters

• Chemical name: 6-(2-Benzofuryl)-2-chloro-9-[(4-methoxyphenyl)methyl]-9H-purine
• Formula: C21 H15 Cl N4 O2
• Calculated formula: C21 H15 Cl N4 O2
• SMILES: COc1ccc(cc1)Cn1cnc2c(c3cc4ccccc4o3)nc(nc12)Cl
• Title of publication: 6-(2-Benzofuryl)-2-chloro-9-[(4-methoxyphenyl)methyl]-9<i>H</i>-purine
• Authors of publication: Braendvang, Morten; Gundersen, Lise-Lotte
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o3036 - o3037
• a: 8.0721 ± 0.0008 Å
• b: 28.668 ± 0.003 Å
• c: 8.3764 ± 0.0009 Å
• α: 90°
• β: 114.876 ± 0.002°
• γ: 90°
• Cell volume: 1758.5 ± 0.3 ų
• Cell temperature: 112 ± 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 significantly intense reflections: 0.0358
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes