Information card for entry 4134916

Structure parameters

• Formula: C16 H21 Br Cl N3 O
• Calculated formula: C16 H21 Br Cl N3 O
• Title of publication: Highly Enantioselective, Hydrogen-Bond-Donor Catalyzed Additions to Oxetanes.
• Authors of publication: Strassfeld, Daniel A.; Wickens, Zachary K.; Picazo, Elias; Jacobsen, Eric N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 20
• Pages of publication: 9175 - 9180
• a: 7.0227 ± 0.0003 Å
• b: 15.3766 ± 0.0006 Å
• c: 15.8486 ± 0.0006 Å
• α: 90°
• β: 99.589 ± 0.003°
• γ: 90°
• Cell volume: 1687.5 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No