Information card for entry 2205797

Structure parameters

• Chemical name: 4-(o-Methoxyphenyl)-1,3,4,4a,5,6,7,8a-octahydro-2H-pyrano[2,3-d]pyrimidin- 2-thione
• Formula: C14 H18 N2 O2 S
• Calculated formula: C14 H18 N2 O2 S
• SMILES: S=C1N[C@H]2OCCC[C@H]2[C@@H](N1)c1c(OC)cccc1.S=C1N[C@@H]2OCCC[C@@H]2[C@H](N1)c1c(OC)cccc1
• Title of publication: 4-(<i>o</i>-Methoxyphenyl)-1,3,4,4a,5,6,7,8a-octahydro-2<i>H</i>-pyrano[2,3-<i>d</i>]pyrimidine-2-thione
• Authors of publication: Lei Yan; Yu-Lin Zhu; Yuan-Jiang Pan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1228 - o1230
• a: 8.5277 ± 0.0008 Å
• b: 14.2285 ± 0.0013 Å
• c: 11.5972 ± 0.0011 Å
• α: 90°
• β: 93.59 ± 0.002°
• γ: 90°
• Cell volume: 1404.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes