Information card for entry 4500940

Structure parameters

• Chemical name: 2-amino-4,6-dimethylpyrimidine-3-methylbenzoic acid
• Formula: C14 H17 N3 O2
• Calculated formula: C14 H17 N3 O2
• SMILES: n1c(nc(cc1C)C)N.OC(=O)c1cc(ccc1)C
• Title of publication: Design of a Series of Isostructural Co-Crystals with Aminopyrimidines: Isostructurality through Chloro/Methyl Exchange and Studies on Supramolecular Architectures
• Authors of publication: Ebenezer, Samuel; Muthiah, P. Thomas; Butcher, Ray J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 3579
• a: 26.9424 ± 0.0012 Å
• b: 7.3192 ± 0.0003 Å
• c: 14.3603 ± 0.0006 Å
• α: 90°
• β: 92.473 ± 0.004°
• γ: 90°
• Cell volume: 2829.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1814
• Weighted residual factors for all reflections included in the refinement: 0.2134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No