Information card for entry 1518272

Structure parameters

• Formula: C22 H27 N O2 S
• Calculated formula: C22 H27 N O2 S
• SMILES: S(=O)(=O)(N1C=CC2=C3[C@H](CC[C@H]3CC(=C[C@@H]2C1)C)C)c1ccc(cc1)C
• Title of publication: Gold(I)-catalyzed polycyclization of linear dienediynes to seven-membered ring-containing polycycles via tandem cyclopropanation/Cope rearrangement/C-H activation.
• Authors of publication: Cai, Pei-Jun; Wang, Yi; Liu, Cheng-Hang; Yu, Zhi-Xiang
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 5898 - 5901
• a: 8.531 ± 0.002 Å
• b: 11.497 ± 0.003 Å
• c: 20.128 ± 0.006 Å
• α: 85.723 ± 0.007°
• β: 89.4 ± 0.009°
• γ: 85.923 ± 0.008°
• Cell volume: 1963.7 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0767
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No