Information card for entry 1568953

Structure parameters

• Formula: C16 H18 Br N O
• Calculated formula: C16 H18 Br N O
• SMILES: Br[C@@]12[C@H]3N(c4c([C@]3([C@@](CC1)(C2=O)C)C)cccc4)C.Br[C@]12[C@@H]3N(c4c([C@@]3([C@](CC1)(C2=O)C)C)cccc4)C
• Title of publication: Regiodivergent (3 + 2) annulation reactions of oxyallyl cations.
• Authors of publication: Protich, Zachary; Lowder, Leah L.; Hughes, Russell P.; Wu, Jimmy
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 5196 - 5203
• a: 8.88043 ± 0.00012 Å
• b: 10.96832 ± 0.00016 Å
• c: 14.65499 ± 0.00019 Å
• α: 90°
• β: 101.387 ± 0.0013°
• γ: 90°
• Cell volume: 1399.35 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No