Information card for entry 7226079

Structure parameters

• Formula: C16 H15 I O3 S
• Calculated formula: C16 H15 I O3 S
• SMILES: I/C(=C\S(=O)(=O)c1ccc(cc1)C)c1ccc(OC)cc1
• Title of publication: Stereoselective Z-halosulfonylation of terminal alkynes using sulfonohydrazides and CuX (X = Cl, Br, I)
• Authors of publication: Wan, Jie-Ping; Hu, Deqing; Bai, Feicheng; Wei, Li; Liu, Yunyun
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 12.094 ± 0.002 Å
• b: 9.4445 ± 0.0019 Å
• c: 14.894 ± 0.003 Å
• α: 90°
• β: 107.25 ± 0.03°
• γ: 90°
• Cell volume: 1624.7 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No