Information card for entry 2226187

Structure parameters

• Chemical name: 3-(4-Methoxybenzyl)-1-benzothiophene
• Formula: C16 H14 O S
• Calculated formula: C16 H14 O S
• SMILES: c12ccccc1c(cs2)Cc1ccc(cc1)OC
• Title of publication: 3-(4-Methoxybenzyl)-1-benzothiophene
• Authors of publication: Gunasekaran, B.; Dhayalan, V.; Mohanakrishnan, A. K.; Chakkaravarthi, G.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1449
• a: 8.0158 ± 0.0006 Å
• b: 10.823 ± 0.0009 Å
• c: 8.1219 ± 0.0006 Å
• α: 90°
• β: 112.563 ± 0.004°
• γ: 90°
• Cell volume: 650.68 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes