Information card for entry 2200221

Structure parameters

• Chemical name: 9-(Cyclohexylmethyl)-6-(dimethylamino)-9H-purine
• Formula: C14 H21 N5
• Calculated formula: C14 H21 N5
• SMILES: CN(c1ncnc2c1ncn2CC1CCCCC1)C
• Title of publication: 9-(Cyclohexylmethyl)-6-(dimethylamino)-9<i>H</i>-purine
• Authors of publication: Kubicki, Maciej; Codding, Penelope W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: o332 - o334
• a: 5.7702 ± 0.0005 Å
• b: 11.321 ± 0.001 Å
• c: 22.39 ± 0.001 Å
• α: 90°
• β: 91.47 ± 0.01°
• γ: 90°
• Cell volume: 1462.13 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes