Information card for entry 2236473

Structure parameters

• Common name: 2-(2-Pyridyl)-1,3-bis(2-hydroxybenzyl)hexahydropyrimidine
• Chemical name: 2,2'-{[2-(Pyridin-2-yl)-1,3-diazinane-1,3-diyl]bis(methylene)}diphenol
• Formula: C23 H25 N3 O2
• Calculated formula: C23 H25 N3 O2
• SMILES: N1(CCCN(Cc2c(cccc2)O)C1c1ncccc1)Cc1c(cccc1)O
• Title of publication: 2,2'-{[2-(Pyridin-2-yl)-1,3-diazinane-1,3-diyl]bis(methylene)}diphenol
• Authors of publication: Bortoluzzi, Adailton J.; Terra, Geovana G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2744
• a: 18.7615 ± 0.0016 Å
• b: 6.2105 ± 0.0011 Å
• c: 19.0407 ± 0.0012 Å
• α: 90°
• β: 114.594 ± 0.008°
• γ: 90°
• Cell volume: 2017.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1234
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes