Information card for entry 1553140

Structure parameters

• Formula: C30 H31 N O2 S
• Calculated formula: C30 H31 N O2 S
• SMILES: S(=O)(=O)(NC/C=C1\C(C1(c1ccccc1)c1ccccc1)=C1CCCCC1)c1ccc(cc1)C
• Title of publication: Palladium-catalyzed intramolecular rearrangement of vinylidenecyclopropanes through C‒C bond activation
• Authors of publication: Pan, Dong; Chen, Gen-Qiang; Tang, Xiang-Ying; Shi, Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 7
• Pages of publication: 792
• a: 8.5768 ± 0.0009 Å
• b: 10.2978 ± 0.0011 Å
• c: 28.986 ± 0.003 Å
• α: 90°
• β: 90.183 ± 0.002°
• γ: 90°
• Cell volume: 2560.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No