Information card for entry 2210771

Structure parameters

• Chemical name: 3-(6-Methoxy-2-naphthyl)-1-(2-thienyl)prop-2-en-1-one
• Formula: C18 H14 O2 S
• Calculated formula: C18 H14 O2 S
• SMILES: s1cccc1C(=O)/C=C/c1ccc2c(c1)ccc(OC)c2
• Title of publication: 3-(6-Methoxy-2-naphthyl)-1-(2-thienyl)prop-2-en-1-one
• Authors of publication: Yathirajan, H. S.; Narayana, B.; Ashalatha, B.; Sarojini, B. K.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4440 - o4441
• a: 3.9155 ± 0.0003 Å
• b: 10.6776 ± 0.0008 Å
• c: 33.521 ± 0.003 Å
• α: 90°
• β: 93.164 ± 0.007°
• γ: 90°
• Cell volume: 1399.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes