Information card for entry 2232019

Structure parameters

• Chemical name: (2<i>E</i>)-1-(5-Chlorothiophen-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
• Formula: C15 H13 Cl O3 S
• Calculated formula: C15 H13 Cl O3 S
• SMILES: Clc1sc(cc1)C(=O)/C=C/c1cccc(OC)c1OC
• Title of publication: (2<i>E</i>)-1-(5-Chlorothiophen-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Prabhu, A. N.; Jayarama, A.; Sankolli, Ravish; Guru Row, T. N.; Upadhyaya, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2665
• a: 11.6139 ± 0.0008 Å
• b: 8.5605 ± 0.0005 Å
• c: 14.4174 ± 0.0009 Å
• α: 90°
• β: 99.907 ± 0.002°
• γ: 90°
• Cell volume: 1412.02 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes