Information card for entry 4500955

Structure parameters

• Chemical name: 2-amino-4,6-dimethylpyrimidine-cinnamic acid (1/2)
• Formula: C24 H25 N3 O4
• Calculated formula: C24 H25 N3 O4
• SMILES: n1c(cc(nc1N)C)C.OC(=O)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)O
• 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: 8.6811 ± 0.0001 Å
• b: 11.5513 ± 0.0002 Å
• c: 11.5896 ± 0.0002 Å
• α: 87.227 ± 0.001°
• β: 77.166 ± 0.001°
• γ: 81.834 ± 0.001°
• Cell volume: 1121.49 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No