Information card for entry 2237675

Structure parameters

• Chemical name: <i>N</i>-(2-Methoxybenzyl)-9-(oxolan-2-yl)-9<i>H</i>-purin-6-amine
• Formula: C17 H19 N5 O2
• Calculated formula: C17 H19 N5 O2
• SMILES: n1cnc2c(c1NCc1c(OC)cccc1)ncn2C1OCCC1
• Title of publication: <i>N</i>-(2-Methoxybenzyl)-9-(oxolan-2-yl)-9<i>H</i>-purin-6-amine
• Authors of publication: Trávníček, Zdeněk; Popa, Igor; Dvořák, Zdeněk; Štarha, Pavel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o588
• a: 8.8721 ± 0.00019 Å
• b: 8.37534 ± 0.00017 Å
• c: 20.7445 ± 0.0004 Å
• α: 90°
• β: 90.436 ± 0.0019°
• γ: 90°
• Cell volume: 1541.41 ± 0.05 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.0405
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes