Information card for entry 2238521

Structure parameters

• Chemical name: (<i>E</i>,<i>Z</i>)-1-(4-Chlorophenyl)-5-phenyl-5-(phenylsulfanyl)penta-2,4-dien-1-one
• Formula: C23 H17 Cl O S
• Calculated formula: C23 H17 Cl O S
• SMILES: Clc1ccc(cc1)C(=O)/C=C/C=C(c1ccccc1)\Sc1ccccc1
• Title of publication: (<i>E</i>,<i>Z</i>)-1-(4-Chlorophenyl)-5-phenyl-5-(phenylsulfanyl)penta-2,4-dien-1-one
• Authors of publication: Vologzhanina, Anna V.; Gusev, Dmitry M.; Golovanov, Alexander A.; Pisareva, Valentina S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1479
• a: 8.2663 ± 0.0011 Å
• b: 11.1661 ± 0.0013 Å
• c: 39.478 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3643.9 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1117
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes