Information card for entry 4134604

Structure parameters

• Formula: C68 H71.5 Cl7.5 N6 O9
• Calculated formula: C68 H71.5 Cl7.5 N6 O9
• Title of publication: Mechanistic Insights into the Origin of Stereoselectivity in an Asymmetric Chlorolactonization Catalyzed by (DHQD)₂PHAL.
• Authors of publication: Yousefi, Roozbeh; Sarkar, Aritra; Ashtekar, Kumar; Whitehead, Daniel C.; Kakeshpour, Tayeb; Holmes, Daniel; Reed, Paul; Jackson, James E.; Borhan, Babak
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 13.4811 ± 0.0003 Å
• b: 19.2956 ± 0.0004 Å
• c: 26.5465 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6905.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.109
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No