Information card for entry 2226377

Structure parameters

• Chemical name: (2<i>E</i>)-1-(2,5-Dichloro-3-thienyl)-3-(6-methoxy-2-naphthyl)prop-2-en-1-one
• Formula: C18 H12 Cl2 O2 S
• Calculated formula: C18 H12 Cl2 O2 S
• SMILES: Clc1sc(Cl)cc1C(=O)/C=C/c1ccc2c(c1)ccc(OC)c2
• Title of publication: (2<i>E</i>)-1-(2,5-Dichloro-3-thienyl)-3-(6-methoxy-2-naphthyl)prop-2-en-1-one
• Authors of publication: Jasinski, Jerry P.; Pek, Albert E.; Chidan Kumar, C. S.; Yathirajan, H. S.; Mayekar, A. N
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1717
• a: 7.3237 ± 0.0005 Å
• b: 9.4919 ± 0.0006 Å
• c: 22.4037 ± 0.0015 Å
• α: 90°
• β: 96.183 ± 0.001°
• γ: 90°
• Cell volume: 1548.35 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0327
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes