Information card for entry 7116158

Structure parameters

• Formula: C15 H12 O2 S
• Calculated formula: C15 H12 O2 S
• SMILES: S1(=O)(=O)c2ccccc2C=C1c1c(cccc1)C
• Title of publication: An unexpected reaction of 2-alkynylaryldiazonium tetrafluoroborate with sulfur dioxide
• Authors of publication: Yong Luo; Xiaolin Pan; Chen Chen; Liangqing Yao; Jie Wu
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 180
• a: 7.867 ± 0.004 Å
• b: 13.181 ± 0.006 Å
• c: 23.94 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2482 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No