Information card for entry 2221911

Structure parameters

• Chemical name: (1-Adamantyl){4-[(2-chloro-9-isopropyl-9<i>H</i>-purin-6- yl)aminomethyl]phenyl}methanone trichloromethane solvate
• Formula: C27 H31 Cl4 N5 O
• Calculated formula: C27 H31 Cl4 N5 O
• SMILES: Clc1nc(NCc2ccc(C(=O)C34CC5CC(CC(C3)C5)C4)cc2)c2ncn(c2n1)C(C)C.C(Cl)(Cl)Cl
• Title of publication: (1-Adamantyl){4-[(2-chloro-9-isopropyl-9<i>H</i>-purin-6-yl)aminomethyl]phenyl}methanone trichloromethane solvate
• 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: 6
• Pages of publication: o1268
• a: 19.434 ± 0.012 Å
• b: 13.186 ± 0.007 Å
• c: 22.149 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5676 ± 5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1171
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes