Information card for entry 2215110

Structure parameters

• Chemical name: (2E)-1-(4-Bromophenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
• Formula: C16 H13 Br O S
• Calculated formula: C16 H13 Br O S
• SMILES: Brc1ccc(cc1)C(=O)/C=C/c1ccc(SC)cc1
• Title of publication: (2<i>E</i>)-1-(4-Bromophenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
• Authors of publication: Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Narayana, B.; Mithun, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3731 - o3732
• a: 33.729 ± 0.006 Å
• b: 6.9503 ± 0.0012 Å
• c: 5.8487 ± 0.001 Å
• α: 90°
• β: 90.868 ± 0.003°
• γ: 90°
• Cell volume: 1370.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.533
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes