Information card for entry 1553444

Structure parameters

• Formula: C16 H16 O3 S
• Calculated formula: C16 H16 O3 S
• SMILES: c1(ccc(OC)cc1)/C=C/S(=O)(=O)c1ccc(cc1)C
• Title of publication: Magnetically separable nano-copper catalyzed unprecedented stereoselective synthesis of E-vinyl sulfones from tosylmethyl isocyanide and alkynes: TosMIC as a source of the sulfonyl group
• Authors of publication: Phanindrudu, Mandalaparthi; Tiwari, Dipak Kumar; Sridhar, B.; Likhar, Pravin R.; Tiwari, Dharmendra Kumar
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 795
• a: 5.9262 ± 0.0004 Å
• b: 8.0475 ± 0.0005 Å
• c: 31.957 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1524.06 ± 0.17 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No