Information card for entry 1569349

Structure parameters

• Formula: C35 H49 Cl2 N O9 S
• Calculated formula: C35 H49 Cl2 N O9 S
• Title of publication: Stereoselective two-carbon ring expansion of allylic amines via electronic control of palladium-promoted equilibria
• Authors of publication: Mikan, Charles P.; Matthews, Aidan; Harris, Daniel; McIvor, Charlotte E.; Waddell, Paul G.; Sims, Mark T.; Knowles, Jonathan P.
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 25
• Pages of publication: 6992 - 6996
• a: 7.1457 ± 0.0001 Å
• b: 14.9447 ± 0.0003 Å
• c: 33.743 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3603.43 ± 0.12 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 6
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No