Information card for entry 2212383

Structure parameters

• Chemical name: 2-Chloro-6-[(2,6-dimethoxybenzyl)amino]-9-isopropylpurine 0.125-hydrate
• Formula: C17 H20.25 Cl N5 O2.125
• Calculated formula: C17 H20.25 Cl N5 O2.125
• SMILES: COc1cccc(c1CNc1nc(Cl)nc2c1ncn2C(C)C)OC
• Title of publication: 2-Chloro-6-[(2,6-dimethoxybenzyl)amino]-9-isopropylpurine 0.125-hydrate
• Authors of publication: Trávníček, Zdeněk; Popa, Igor
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o629 - o631
• a: 27.159 ± 0.005 Å
• b: 11.931 ± 0.002 Å
• c: 11.785 ± 0.002 Å
• α: 90°
• β: 112.32 ± 0.03°
• γ: 90°
• Cell volume: 3532.6 ± 1.3 ų
• Cell temperature: 109 ± 2 K
• Ambient diffraction temperature: 109 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes