Information card for entry 2016253

Structure parameters

• Chemical name: 2-Aminopyrimidine‒3,3,3-triphenylpropanoic acid (1/1)
• Formula: C25 H23 N3 O2
• Calculated formula: C25 H23 N3 O2
• SMILES: OC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1.n1c(N)nccc1
• Title of publication: 2-Aminopyrimidine‒3,3,3-triphenylpropanoic acid (1/1)
• Authors of publication: Serafin, Mateusz F.; Wheeler, Kraig A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o620 - o621
• a: 20.59 ± 0.002 Å
• b: 9.5109 ± 0.0008 Å
• c: 10.64 ± 0.002 Å
• α: 90°
• β: 97.518 ± 0.015°
• γ: 90°
• Cell volume: 2065.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes