Information card for entry 4036349

Structure parameters

• Formula: C28 H22 O2 S
• Calculated formula: C28 H22 O2 S
• SMILES: O=S(=O)(C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Synthesis of Allenyl Sulfones via a TBHP/TBAI-Mediated Reaction of Propargyl Alcohols with Sulfonyl Hydrazides.
• Authors of publication: Yang, Zheng; Hao, Wen-Juan; Wang, Shu-Liang; Zhang, Jin-Peng; Jiang, Bo; Li, Guigen; Tu, Shu-Jiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 18
• Pages of publication: 9224 - 9230
• a: 10.5311 ± 0.0009 Å
• b: 14.0448 ± 0.0012 Å
• c: 15.9503 ± 0.0014 Å
• α: 90°
• β: 108.442 ± 0.002°
• γ: 90°
• Cell volume: 2238 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1371
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No