Information card for entry 2220884

Structure parameters

• Chemical name: 2-(1-Adamantyl)-1-{4-[(2-chloro-9-isopropyl-9<i>H</i>-purin-6- yl)aminomethyl]phenyl}ethanone
• Formula: C27 H32 Cl N5 O
• Calculated formula: C27 H32 Cl N5 O
• SMILES: Clc1nc(NCc2ccc(C(=O)CC34CC5CC(CC(C3)C5)C4)cc2)c2ncn(c2n1)C(C)C
• Title of publication: 2-(1-Adamantyl)-1-{4-[(2-chloro-9-isopropyl-9<i>H</i>-purin-6-yl)aminomethyl]phenyl}ethanone
• Authors of publication: Rouchal, Michal; Nečas, Marek; Carvalho, Fabiana Pires de; Vícha, Robert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o298 - o299
• a: 15.8778 ± 0.0005 Å
• b: 20.2779 ± 0.0005 Å
• c: 15.2225 ± 0.0005 Å
• α: 90°
• β: 104.233 ± 0.003°
• γ: 90°
• Cell volume: 4750.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0848
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes