Information card for entry 1553139

Structure parameters

• Formula: C20 H26 N O2 S
• Calculated formula: C20 H26 N O2 S
• SMILES: N(S(=O)(=O)c1ccc(cc1)C)CC1C(C1=C1CCCCC1)=C(C)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: 8.6248 ± 0.0011 Å
• b: 9.8158 ± 0.0012 Å
• c: 11.6537 ± 0.0014 Å
• α: 99.05 ± 0.002°
• β: 101.411 ± 0.002°
• γ: 96.596 ± 0.002°
• Cell volume: 944.1 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No