Information card for entry 4518020

Structure parameters

• Formula: C27 H25 Br O2
• Calculated formula: C27 H25 Br O2
• Title of publication: Development and Investigation of an Organocatalytic Enantioselective [10 + 2] Cycloaddition
• Authors of publication: McLeod, David; Izzo, Joseph A.; Jørgensen, Danny K. B.; Lauridsen, Rune F.; Jørgensen, Karl Anker
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 10784
• a: 9.6954 ± 0.0002 Å
• b: 10.1078 ± 0.0004 Å
• c: 22.4793 ± 0.0008 Å
• α: 97.438 ± 0.003°
• β: 97.121 ± 0.002°
• γ: 90.238 ± 0.002°
• Cell volume: 2167.11 ± 0.13 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No