Information card for entry 8101909

Structure parameters

• Chemical name: 1-(4-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone
• Formula: C11 H9 Cl N2 O S
• Calculated formula: C11 H9 Cl N2 O S
• SMILES: s1c(nnc1C)CC(=O)c1ccc(Cl)cc1
• Title of publication: Crystal structure of 1-(4-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol- 2-yl)ethanone, C~11~H~9~ClN~2~OS
• Authors of publication: Frey, W.; Haug, E.; Kantlehner, W.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 1
• Pages of publication: 43 - 44
• a: 14.1019 ± 0.0017 Å
• b: 14.5952 ± 0.0014 Å
• c: 5.5101 ± 0.0005 Å
• α: 90°
• β: 92.309 ± 0.009°
• γ: 90°
• Cell volume: 1133.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.108
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.2155
• Weighted residual factors for all reflections included in the refinement: 0.2472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No