Information card for entry 7130073

Structure parameters

• Formula: C29 H32 F4 N O2 Rh S
• Calculated formula: C29 H32 F4 N O2 Rh S
• SMILES: [Rh]1234([N](S(=O)C(C)(C)C)=Cc5c(O1)cccc5)[CH]1=[C]2([C@@H]2[CH]3=[C]4([C@H]1c1c2c(F)c(F)c(F)c1F)C(C)C)C(C)C
• Title of publication: Asymmetric cyclopropanation of electron-rich alkenes by the racemic diene rhodium catalyst: the chiral poisoning approach
• Authors of publication: Trifonova, Evgeniya A.; Ankudinov, Nikita M.; Chusov, Denis; Nelyubina, Yulia V.; Perekalin, Dmitry S.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 10.8702 ± 0.001 Å
• b: 14.0428 ± 0.0012 Å
• c: 18.3564 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2802.1 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No