Information card for entry 2237533

Structure parameters

• Chemical name: 2-Chloro-6-[(2,4-dimethoxybenzyl)amino]-9-isopropyl-9<i>H</i>-purine
• Formula: C17 H20 Cl N5 O2
• Calculated formula: C17 H20 Cl N5 O2
• SMILES: Clc1nc(NCc2c(OC)cc(OC)cc2)c2ncn(c2n1)C(C)C
• Title of publication: 2-Chloro-6-[(2,4-dimethoxybenzyl)amino]-9-isopropyl-9<i>H</i>-purine
• Authors of publication: Novotná, Radka; Trávníček, Zdeněk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o390
• a: 7.862 ± 0.0002 Å
• b: 9.20164 ± 0.00018 Å
• c: 13.3027 ± 0.0003 Å
• α: 82.4472 ± 0.0018°
• β: 74.803 ± 0.002°
• γ: 66.012 ± 0.002°
• Cell volume: 848.16 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes