Information card for entry 2210793

Structure parameters

• Chemical name: 1-(2,4-Dichlorophenyl)-3-(2-thienyl)prop-2-en-1-one
• Formula: C13 H8 Cl2 O S
• Calculated formula: C13 H8 Cl2 O S
• SMILES: Clc1ccc(c(c1)Cl)C(=O)/C=C/c1cccs1
• Title of publication: 1-(2,4-Dichlorophenyl)-3-(2-thienyl)prop-2-en-1-one
• Authors of publication: Shea-Lin Ng; Ibrahim Abdul Razak; Hoong-Kun Fun; P. S. Patil; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4653 - o4655
• a: 14.1918 ± 0.0002 Å
• b: 3.8515 ± 0.0001 Å
• c: 24.3418 ± 0.0003 Å
• α: 90°
• β: 116.283 ± 0.001°
• γ: 90°
• Cell volume: 1192.96 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 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: 0.0297
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes