Information card for entry 1568951

Structure parameters

• Formula: C16 H19 N O
• Calculated formula: C16 H19 N O
• SMILES: O=C1[C@@]2([C@@H]3N(c4c([C@@]3([C@H]1CC2)C)cccc4)C)C.O=C1[C@]2([C@H]3N(c4c([C@]3([C@@H]1CC2)C)cccc4)C)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: 16.0584 ± 0.0002 Å
• b: 6.13979 ± 0.00007 Å
• c: 13.79498 ± 0.00019 Å
• α: 90°
• β: 107.514 ± 0.0015°
• γ: 90°
• Cell volume: 1297.07 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No