Information card for entry 4131298

Structure parameters

• Formula: C26.67 H30.67 O1.33
• Calculated formula: C26.6667 H32 O1.33333
• SMILES: [C@@]1([C@@H]([C@H]1Cc1ccc(cc1)C)c1ccc(cc1)C)(CO)C
• Title of publication: Nickel-Catalyzed Cross-Coupling of Vinyl Dioxanones to Form Enantiomerically Enriched Cyclopropanes.
• Authors of publication: Guo, Yi-An; Liang, Tao; Kim, Seung Wook; Xiao, Hongde; Krische, Michael J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 20
• Pages of publication: 6847 - 6850
• a: 33.36 ± 0.03 Å
• b: 5.857 ± 0.004 Å
• c: 34.01 ± 0.04 Å
• α: 90°
• β: 90.95 ± 0.012°
• γ: 90°
• Cell volume: 6644 ± 11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.3306
• Residual factor for significantly intense reflections: 0.1585
• Weighted residual factors for significantly intense reflections: 0.3806
• Weighted residual factors for all reflections included in the refinement: 0.4515
• 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