Information card for entry 2225094

Structure parameters

• Chemical name: (<i>R</i>)-2-(2-Methoxyphenyl)-2,5-dihydrothiophene-3-carbaldehyde
• Formula: C12 H12 O2 S
• Calculated formula: C12 H12 O2 S
• SMILES: O=CC1=CCS[C@@H]1c1ccccc1OC
• Title of publication: (<i>R</i>)-2-(2-Methoxyphenyl)-2,5-dihydrothiophene-3-carbaldehyde
• Authors of publication: Tang, Jie; Xia, Ai-Bao; Jiang, Jun-Rong; Wang, Yifeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o352
• a: 6.8281 ± 0.0006 Å
• b: 7.7624 ± 0.0009 Å
• c: 11.8748 ± 0.0012 Å
• α: 71.733 ± 0.003°
• β: 79.051 ± 0.003°
• γ: 73.488 ± 0.003°
• Cell volume: 569.5 ± 0.1 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes