Information card for entry 2221091

Structure parameters

• Common name: accanthomine A
• Chemical name: 4-(3,4-Dihydro-β-carbolin-1-yl)pyrimidin-2-amine
• Formula: C15 H13 N5
• Calculated formula: C15 H13 N5
• SMILES: Nc1nccc(n1)C1=NCCc2c1[nH]c1c2cccc1
• Title of publication: 4-(3,4-Dihydro-β-carbolin-1-yl)pyrimidin-2-amine
• Authors of publication: Mukhtar, Mat Ropi; Zainal Abidin, Anissuhailin; Awang, Khalijah; A. Hadi, A. Hamid; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o594
• a: 11.4758 ± 0.0002 Å
• b: 12.6095 ± 0.0002 Å
• c: 8.9241 ± 0.0002 Å
• α: 90°
• β: 102.116 ± 0.001°
• γ: 90°
• Cell volume: 1262.59 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0443
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1022
• 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