Information card for entry 2242746

Structure parameters

• Chemical name: (4-Methoxyphenyl)[2-(methylsulfanyl)thiophen-3-yl]methanone
• Formula: C13 H12 O2 S2
• Calculated formula: C13 H12 O2 S2
• SMILES: s1ccc(c1SC)C(=O)c1ccc(OC)cc1
• Title of publication: Synthesis, molecular structure and Hirshfeld surface analysis of (4-methoxyphenyl)[2-(methylsulfanyl)thiophen-3-yl]methanone
• Authors of publication: Nagaraju, S.; Sridhar, M. A.; Pradeepa Kumara, C.S.; Sadashiva, M. P.; Lakshminarayana, B. N.; Lokanath, N. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1800 - 1803
• a: 7.806 ± 0.004 Å
• b: 8.263 ± 0.003 Å
• c: 10.414 ± 0.006 Å
• α: 97.26 ± 0.011°
• β: 109.65 ± 0.02°
• γ: 93.79 ± 0.02°
• Cell volume: 623.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes