Information card for entry 2242807

Structure parameters

• Chemical name: (<i>E</i>)-3-(2-chlorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one
• Formula: C13 H7 Cl3 O S
• Calculated formula: C13 H7 Cl3 O S
• SMILES: s1c(Cl)c(cc1Cl)C(=O)/C=C/c1c(Cl)cccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-(2-chlorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one
• Authors of publication: Murthy, T. N. Sanjeeva; Atioğlu, Zeliha; Akkurt, Mehmet; Veeraiah, M. K.; Quah, Ching Kheng; Chidan Kumar, C. S.; Siddaraju, B. P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 124 - 128
• a: 3.9017 ± 0.0006 Å
• b: 22.038 ± 0.003 Å
• c: 15.127 ± 0.002 Å
• α: 90°
• β: 96.998 ± 0.003°
• γ: 90°
• Cell volume: 1291 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.057
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes