Information card for entry 1547732

Structure parameters

• Formula: C23 H21 N O3 S
• Calculated formula: C23 H21 N O3 S
• SMILES: c1(c(cc(cc1)C)C(=O)NS(=O)(=O)C)/C(=C/c1ccccc1)c1ccccc1
• Title of publication: Hydroxoiridium-Catalyzed Hydroarylation of Alkynes and Bicycloalkenes with N-Sulfonylbenzamides.
• Authors of publication: Nagamoto, Midori; Fukuda, Jun-Ichi; Hatano, Miyuki; Yorimitsu, Hideki; Nishimura, Takahiro
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 5952 - 5955
• a: 9.0699 ± 0.0011 Å
• b: 13.9562 ± 0.0014 Å
• c: 17.516 ± 0.002 Å
• α: 88.185 ± 0.018°
• β: 78.4 ± 0.02°
• γ: 72.259 ± 0.015°
• Cell volume: 2067.6 ± 0.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No