Information card for entry 4504362

Structure parameters

• Chemical name: 2-amino-4-(6-methoxy-3-pyridyl)-6-methylpyrimidine
• Formula: C11 H12 N4 O
• Calculated formula: C11 H12 N4 O
• SMILES: n1c(N)nc(cc1C)c1cnc(cc1)OC
• Title of publication: Balancing Hydrogen-Bond Donors and Acceptors in a Family of Bifunctional Aromatic N-Heterocycles
• Authors of publication: B. Aakeröy, Christer; Schultheiss, Nate; Desper, John; Moore, Curtis
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 2324
• a: 11.6368 ± 0.0008 Å
• b: 7.2494 ± 0.0005 Å
• c: 24.7339 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2086.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No