Information card for entry 4126033

Structure parameters

• Common name: ma_03_101
• Chemical name: ma_03_101
• Formula: C34 H43 Cl2 Cu N2 S
• Calculated formula: C34 H43 Cl2 Cu N2 S
• SMILES: [Cu](Sc1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.ClCCl
• Title of publication: Catalytic Anti-Markovnikov Hydroallylation of Terminal and Functionalized Internal Alkynes: Synthesis of Skipped Dienes and Trisubstituted Alkenes.
• Authors of publication: Mailig, Melrose; Hazra, Avijit; Armstrong, Megan K.; Lalic, Gojko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 20
• Pages of publication: 6969 - 6977
• a: 19.5368 ± 0.0007 Å
• b: 14.2533 ± 0.0005 Å
• c: 23.4566 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6531.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No