Information card for entry 1577446

Structure parameters

• Formula: C27 H43 N2 Na
• Calculated formula: C27 H43 N2 Na
• Title of publication: Highly regio- and E-stereoselective C=C bond transposition catalyzed by tris(benzhydryl) sodium calciate. Proof of synergy: one metal is good, but two are better
• Authors of publication: Koshelev, Ivan V.; Selikhov, Alexander N.; Cherkasov, Anton; Aysin, Rinat R.; Trifonov, Alexander A.
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 10.2287 ± 0.0003 Å
• b: 29.1158 ± 0.0009 Å
• c: 62.3989 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18583.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.2063
• Residual factor for significantly intense reflections: 0.1609
• Weighted residual factors for significantly intense reflections: 0.3563
• Weighted residual factors for all reflections included in the refinement: 0.3847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No