Information card for entry 2218844

Structure parameters

• Common name: Chalcone
• Chemical name: (E)-1-[4-(Methylsulfanyl)phenyl]-3-phenylprop-2-en-1-one
• Formula: C16 H14 O S
• Calculated formula: C16 H14 O S
• SMILES: S(C)c1ccc(C(=O)/C=C/c2ccccc2)cc1
• Title of publication: (<i>E</i>)-1-[4-(Methylsulfanyl)phenyl]-3-phenylprop-2-en-1-one
• Authors of publication: Thiruvalluvar, A.; Subramanyam, M.; Butcher, R. J.; Karabasanagouda, T.; Adhikari, A. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1263
• a: 5.6106 ± 0.0004 Å
• b: 7.6239 ± 0.0007 Å
• c: 30.477 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1303.64 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes