Information card for entry 2233016

Structure parameters

• Chemical name: 2-[(Pyrimidin-2-ylamino)methyl]phenol
• Formula: C11 H11 N3 O
• Calculated formula: C11 H11 N3 O
• SMILES: Oc1ccccc1CNc1ncccn1
• Title of publication: 2-[(Pyrimidin-2-ylamino)methyl]phenol
• Authors of publication: Xu, Jing; Gao, Shan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3258
• a: 5.8625 ± 0.0004 Å
• b: 9.361 ± 0.0007 Å
• c: 18.4058 ± 0.0013 Å
• α: 90°
• β: 95.208 ± 0.002°
• γ: 90°
• Cell volume: 1005.92 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes