Information card for entry 2311576

Structure parameters

• Chemical name: (2<i>E</i>)-1-[4-Hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(thiophen-2-yl)prop-2-en-1-one
• Formula: C18 H19 N O3 S
• Calculated formula: C18 H19 N O3 S
• SMILES: c1ccc(/C=C/C(=O)c2ccc(c(c2)CN2CCOCC2)O)s1
• Title of publication: Crystal structure and theoretical study of (2<i>E</i>)-1-[4-hy-droxy-3-(morpholin-4-ylmeth-yl)phen-yl]-3-(thio-phen-2-yl)prop-2-en-1-one.
• Authors of publication: Yesilyurt, Fatma; Aydin, Abdullah; Gul, Halise Inci; Akkurt, Mehmet; Ozcelik, Nefise Dilek
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2018
• Journal volume: 74
• Journal issue: Pt 7
• Pages of publication: 960 - 963
• a: 9.4939 ± 0.0005 Å
• b: 18.5548 ± 0.001 Å
• c: 9.5068 ± 0.0005 Å
• α: 90°
• β: 96.788 ± 0.003°
• γ: 90°
• Cell volume: 1662.95 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No