Information card for entry 2222371

Structure parameters

• Chemical name: 4-(1-Adamantylmethyl)-<i>N</i>-(2-chloro-9-isopropyl-9<i>H</i>-purin- 6-yl)aniline
• Formula: C25 H30 Cl N5
• Calculated formula: C25 H30 Cl N5
• SMILES: Clc1nc(Nc2ccc(CC34CC5CC(CC(C3)C5)C4)cc2)c2ncn(c2n1)C(C)C
• Title of publication: 4-(1-Adamantylmethyl)-<i>N</i>-(2-chloro-9-isopropyl-9<i>H</i>-purin-6-yl)aniline
• Authors of publication: Rouchal, Michal; Nečas, Marek; Vícha, Robert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1676
• a: 11.731 ± 0.001 Å
• b: 13.421 ± 0.001 Å
• c: 15.531 ± 0.001 Å
• α: 72.002 ± 0.007°
• β: 81.912 ± 0.007°
• γ: 79.688 ± 0.007°
• Cell volume: 2278.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes