Information card for entry 2229459

Structure parameters

• Chemical name: Pyrimidin-2-amine‒1-phenylcyclopentane-1-carboxylic acid (1/1)
• Formula: C16 H19 N3 O2
• Calculated formula: C16 H19 N3 O2
• SMILES: OC(=O)C1(c2ccccc2)CCCC1.c1nc(N)ncc1
• Title of publication: Pyrimidin-2-amine‒1-phenylcyclopentane-1-carboxylic acid (1/1)
• Authors of publication: He, Guangwen; Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o552 - o553
• a: 9.1461 ± 0.0018 Å
• b: 10.49 ± 0.002 Å
• c: 15.474 ± 0.003 Å
• α: 90°
• β: 98.14 ± 0.03°
• γ: 90°
• Cell volume: 1469.7 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.0704
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes