Information card for entry 2228772

Structure parameters

• Chemical name: 5-[(4-Methoxybenzyl)sulfanyl]-2-methyl-1,3,4-thiadiazole
• Formula: C11 H12 N2 O S2
• Calculated formula: C11 H12 N2 O S2
• SMILES: s1c(nnc1SCc1ccc(OC)cc1)C
• Title of publication: 5-[(4-Methoxybenzyl)sulfanyl]-2-methyl-1,3,4-thiadiazole
• Authors of publication: Fun, Hoong-Kun; Chantrapromma, Suchada; Chandrakantha, B.; Isloor, Arun M.; Shetty, Prakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o163
• a: 14.7765 ± 0.0004 Å
• b: 8.6916 ± 0.0003 Å
• c: 9.7339 ± 0.0003 Å
• α: 90°
• β: 96.477 ± 0.001°
• γ: 90°
• Cell volume: 1242.16 ± 0.07 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: 0.1005
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes