Information card for entry 2019688

Structure parameters

• Chemical name: (<i>RS</i>)-2-Amino-4-(6-methoxynaphthalen-2-yl)-6-(pyridin-3-yl)-3,4-dihydropyrimidine monohydrate
• Formula: C20 H20 N4 O2
• Calculated formula: C20 H20 N4 O2
• SMILES: N1=C(NC(C=C1c1cnccc1)c1cc2c(cc1)cc(cc2)OC)N.O
• Title of publication: (2<i>E</i>)-3-(6-Methoxynaphthalen-2-yl)-1-(pyridin-3-yl)prop-2-en-1-one and its cyclocondensation product with guanidine, (4<i>RS</i>)-2-amino-4-(6-methoxynaphthalen-2-yl)-6-(pyridin-3-yl)-3,4-dihydropyrimidine monohydrate: two types of hydrogen-bonded sheet
• Authors of publication: Nayak, Prakash S.; Narayana, Badiadka; Yathirajan, Hemmige S.; Hosten, Eric C.; Betz, Richard; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 1011 - 1016
• a: 17.2244 ± 0.0005 Å
• b: 5.9552 ± 0.0002 Å
• c: 18.5173 ± 0.0006 Å
• α: 90°
• β: 112.83 ± 0.001°
• γ: 90°
• Cell volume: 1750.61 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes