Information card for entry 4119339

Structure parameters

• Formula: C23 H19 N O2 S
• Calculated formula: C23 H19 N O2 S
• SMILES: S1(=O)(=O)c2ccccc2[C@]2(N1)c1ccccc1[C@@H](C=C)[C@@H]2c1ccccc1.S1(=O)(=O)c2ccccc2[C@@]2(N1)c1ccccc1[C@H](C=C)[C@H]2c1ccccc1
• Title of publication: Iridium-Catalyzed [3 + 2] Annulation of Cyclic N-Sulfonyl Ketimines with 1,3-Dienes via C-H Activation
• Authors of publication: Takahiro Nishimura; Yusuke Ebe; Tamio Hayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 2092 - 2095
• a: 8.9432 ± 0.0002 Å
• b: 9.9942 ± 0.0002 Å
• c: 11.8822 ± 0.0002 Å
• α: 70.5189 ± 0.0011°
• β: 71.0817 ± 0.001°
• γ: 69.358 ± 0.0011°
• Cell volume: 910.89 ± 0.03 ų
• Cell temperature: 93 ± 2 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: 0.053
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No