Information card for entry 4132535

Structure parameters

• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• SMILES: O1CC(=C)[C@H](CC1)c1cc2OCOc2cc1
• Title of publication: Highly Enantioselective Nickel-Catalyzed Intramolecular Hydroalkenylation of N- and O-Tethered 1,6-Dienes To Form Six-Membered Heterocycles.
• Authors of publication: Li, Ke; Li, Mao-Lin; Zhang, Qi; Zhu, Shou-Fei; Zhou, Qi-Lin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 24
• Pages of publication: 7458 - 7461
• a: 5.88468 ± 0.00005 Å
• b: 24.088 ± 0.0002 Å
• c: 11.56387 ± 0.00009 Å
• α: 90°
• β: 92.8518 ± 0.0007°
• γ: 90°
• Cell volume: 1637.15 ± 0.02 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No