Information card for entry 2200779

Structure parameters

• Chemical name: 6-(2-Thienyl)-9-(2-phenylethyl)-9H-purine
• Formula: C16 H12 N4 S
• Calculated formula: C16 H12 N4 S
• SMILES: n1cnc2c(c1c1sccc1)ncn2Cc1ccccc1
• Title of publication: 9-(2-Phenylethyl)-6-(2-thienyl)-9<i>H</i>-purine
• Authors of publication: Mazumdar, Pooja Anjali; Das, Amit Kumar; Bakkestuen, Ann Kristin; Gundersen, Lise-Lotte; Bertolasi, Valerio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1052 - o1054
• a: 10.113 ± 0.0004 Å
• b: 8.9101 ± 0.0002 Å
• c: 15.6434 ± 0.0007 Å
• α: 90°
• β: 96.855 ± 0.0017°
• γ: 90°
• Cell volume: 1399.52 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.062
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes