Information card for entry 4031028

Structure parameters

• Chemical name: Allyl 2-(diphenylsulfuranylidene)-3-oxobutanoate
• Formula: C19 H18 O3 S
• Calculated formula: C19 H18 O3 S
• Title of publication: Stereoselective gold(i) domino catalysis of allylic isomerization and olefin cyclopropanation: mechanistic studies.
• Authors of publication: Klimczyk, Sebastian; Huang, Xueliang; Kählig, Hanspeter; Veiros, Luís F; Maulide, Nuno
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5719 - 5729
• a: 8.351 ± 0.0003 Å
• b: 10.3972 ± 0.0005 Å
• c: 19.702 ± 0.0009 Å
• α: 76.5053 ± 0.0014°
• β: 87.3402 ± 0.0013°
• γ: 84.9412 ± 0.0014°
• Cell volume: 1656.37 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No