Information card for entry 2221610

Structure parameters

• Chemical name: 3-(3,4-Dimethoxyphenyl)-1-(3-pyridyl)prop-2-en-1-one monohydrate
• Formula: C16 H17 N O4
• Calculated formula: C16 H17 N O4
• SMILES: O=C(c1cccnc1)/C=C/c1cc(OC)c(OC)cc1.O
• Title of publication: 3-(3,4-Dimethoxyphenyl)-1-(3-pyridyl)prop-2-en-1-one monohydrate
• Authors of publication: Jayarama, A.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1065
• a: 17.9809 ± 0.0004 Å
• b: 4.5004 ± 0.0001 Å
• c: 18.223 ± 0.0004 Å
• α: 90°
• β: 101.775 ± 0.002°
• γ: 90°
• Cell volume: 1443.6 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0677
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes