Information card for entry 1514628

Structure parameters

• Formula: C26 H23 N O3 S
• Calculated formula: C26 H23 N O3 S
• SMILES: S(=O)(=O)(N1[C@]2(c3c([C@@](C=C)(C2)C)cccc3)c2ccccc2C1=O)c1ccc(cc1)C
• Title of publication: Enantioselective [3 + 2] annulation via C‒H activation between cyclic N-acyl ketimines and 1,3-dienes catalyzed by iridium/chiral diene complexes
• Authors of publication: Nishimura, Takahiro; Nagamoto, Midori; Ebe, Yusuke; Hayashi, Tamio
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 4499
• a: 8.6436 ± 0.0003 Å
• b: 12.2137 ± 0.0004 Å
• c: 10.588 ± 0.0003 Å
• α: 90°
• β: 100.721 ± 0.002°
• γ: 90°
• Cell volume: 1098.27 ± 0.06 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No