Information card for entry 1556403

Structure parameters

• Formula: C21 H22 O2 S
• Calculated formula: C21 H22 O2 S
• SMILES: S(Cc1ccc(O)c(c2ccccc2)c1)c1ccccc1.OCC
• Title of publication: Ru(ii)-catalyzed rearrangement of the allenic sulfide bearing propargyl moiety: efficient formation of benzene derivatives
• Authors of publication: Peng, Lingling; Zhang, Xiu; Ma, Jie; Wang, Jianbo
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 3
• Pages of publication: 235
• a: 8.7371 ± 0.0017 Å
• b: 9.2269 ± 0.0018 Å
• c: 12.186 ± 0.002 Å
• α: 89.9 ± 0.03°
• β: 72.14 ± 0.03°
• γ: 80.18 ± 0.03°
• Cell volume: 920 ± 0.3 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: 0.0909
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No