Information card for entry 7242330

Structure parameters

• Formula: C16 H14 O2 S
• Calculated formula: C16 H14 O2 S
• SMILES: O=S1(=O)C(=C(c2c1ccc(c2)C)c1ccccc1)C
• Title of publication: Regio- and stereoselective electrochemical synthesis of sulfonylated enethers from alkynes and sulfonyl hydrazides
• Authors of publication: Du, Wu-Bo; Wang, Ning-Ning; Pan, Chao; Ni, Shao-Fei; Wen, Li-Rong; Li, Ming; Zhang, Lin-Bao
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 6
• Pages of publication: 2420 - 2426
• a: 8.5976 ± 0.0008 Å
• b: 10.8141 ± 0.0009 Å
• c: 15.2294 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1416 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.085
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No