Information card for entry 2242150

Structure parameters

• Common name: Pyrimethanil Form 2
• Chemical name: 4,6-Dimethyl-<i>N</i>-phenylpyrimidin-2-amine
• Formula: C12 H13 N3
• Calculated formula: C12 H13 N3
• SMILES: N(c1ccccc1)c1nc(cc(n1)C)C
• Title of publication: A metastable polymorphic form of the antifungal anilinopyrimidine active pyrimethanil
• Authors of publication: Eberlin, Alex R.; Frampton, Christopher S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 886 - 889
• a: 10.5351 ± 0.0004 Å
• b: 19.1686 ± 0.0007 Å
• c: 22.1162 ± 0.0008 Å
• α: 90°
• β: 102.778 ± 0.004°
• γ: 90°
• Cell volume: 4355.6 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 3
• 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: 0.1123
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes