Information card for entry 1517801

Structure parameters

• Formula: C19 H19 N O2
• Calculated formula: C19 H19 N O2
• SMILES: O(c1ccc([C@H](C=C)[C@H](C#N)c2ccc(OC)cc2)cc1)C
• Title of publication: Catalytic α-Monoallylation of Aryl Acetonitriles.
• Authors of publication: Maji, Tapan; Tunge, Jon A.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 5072 - 5075
• a: 5.7333 ± 0.0004 Å
• b: 11.7399 ± 0.0009 Å
• c: 11.8211 ± 0.0009 Å
• α: 90°
• β: 101.702 ± 0.004°
• γ: 90°
• Cell volume: 779.12 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No