Information card for entry 2210708

Structure parameters

• Chemical name: 3-[4-(Methylsulfanyl)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
• Formula: C16 H13 N O3 S
• Calculated formula: C16 H13 N O3 S
• SMILES: c1cc(ccc1/C=C/C(=O)c1ccc(cc1)N(=O)=O)SC
• Title of publication: 3-[4-(Methylsulfanyl)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
• Authors of publication: Harrison, William T. A.; Yathirajan, H. S.; Mithun, A.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4508 - o4509
• a: 13.7388 ± 0.0004 Å
• b: 33.5802 ± 0.0008 Å
• c: 5.9538 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2746.8 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes