Information card for entry 2014598

Structure parameters

• Chemical name: 8-Chloro-7-(2,6-dichlorobenzyl)-1,3-dimethyl-7H-purine-2,6(1H,3H)-dione
• Formula: C14 H11 Cl3 N4 O2
• Calculated formula: C14 H11 Cl3 N4 O2
• SMILES: Clc1c(Cn2c3c(N(C(=O)N(C3=O)C)C)nc2Cl)c(Cl)ccc1
• Title of publication: 8-Chloro-7-(2,6-dichlorobenzyl)-1,3-dimethyl-7<i>H</i>-purine-2,6(1<i>H</i>,3<i>H</i>)-dione
• Authors of publication: Belyakov, Sergey; Alksnis, Edgars; Muravenko, Velta; Lukevics, Edmunds
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o63 - o64
• a: 8.4073 ± 0.0002 Å
• b: 8.6544 ± 0.0003 Å
• c: 11.8014 ± 0.0004 Å
• α: 71.814 ± 0.0014°
• β: 70.7538 ± 0.0013°
• γ: 82.343 ± 0.002°
• Cell volume: 769.74 ± 0.04 ų
• Cell temperature: 293 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: 0.0592
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No