Information card for entry 4133432

Structure parameters

• Formula: C22 H17 Br5 O2
• Calculated formula: C22 H17 Br5 O2
• SMILES: Brc1c(OC(=O)/C=C\2[C@H]([C@]3(C2)CCCc2ccccc32)C)c(Br)c(Br)c(Br)c1Br
• Title of publication: Allenoates in Enantioselective [2+2] Cycloadditions: From a Mechanistic Curiosity to a Stereospecific Transformation.
• Authors of publication: Wiest, Johannes M.; Conner, Michael L.; Brown, M. Kevin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 46
• Pages of publication: 15943 - 15949
• a: 6.3241 ± 0.0004 Å
• b: 8.6365 ± 0.0005 Å
• c: 41.542 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2268.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0467
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No