Information card for entry 2203572

Structure parameters

• Common name: NG38
• Chemical name: N-[2-(Azepan-1-yl)-9-isopropyl-9H-purin-6-yl]-4-methoxybenzylamine
• Formula: C22 H30 N6 O
• Calculated formula: C22 H30 N6 O
• SMILES: n1c(N2CCCCCC2)nc2c(c1NCc1ccc(OC)cc1)ncn2C(C)C
• Title of publication: <i>N</i>-[2-(Azepan-1-yl)-9-isopropyl-9<i>H</i>-purin-6-yl]-4-methoxybenzylamine
• Authors of publication: Trávníček, Zdeněk; Zatloukal, Marek
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o924 - o926
• a: 11.8709 ± 0.0009 Å
• b: 16.2732 ± 0.001 Å
• c: 10.8433 ± 0.0007 Å
• α: 90°
• β: 94.656 ± 0.006°
• γ: 90°
• Cell volume: 2087.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes