Information card for entry 1568952

Structure parameters

• Formula: C16 H18 Br N O
• Calculated formula: C16 H18 Br N O
• SMILES: Br[C@]12C(=O)[C@]([C@]3([C@@H]1N(c1c3cccc1)C)C)(CC2)C.Br[C@@]12C(=O)[C@@]([C@@]3([C@H]1N(c1c3cccc1)C)C)(CC2)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: 13.68696 ± 0.00011 Å
• b: 6.65657 ± 0.00006 Å
• c: 15.4851 ± 0.00013 Å
• α: 90°
• β: 101.535 ± 0.0008°
• γ: 90°
• Cell volume: 1382.32 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No