Information card for entry 2210072

Structure parameters

• Chemical name: N^6^-(4-Methoxybenzoyl)adenine
• Formula: C13 H11 N5 O2
• Calculated formula: C13 H11 N5 O2
• SMILES: O=C(Nc1ncnc2c1[nH]cn2)c1ccc(OC)cc1
• Title of publication: <i>N</i>^6^-(4-Methoxybenzoyl)adenine
• Authors of publication: Yang Bo; Kun Cheng; Sai Bi; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4174 - o4175
• a: 12.398 ± 0.003 Å
• b: 10.045 ± 0.003 Å
• c: 10.079 ± 0.003 Å
• α: 90°
• β: 98.804 ± 0.004°
• γ: 90°
• Cell volume: 1240.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0811
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes