Information card for entry 4036128

Structure parameters

• Formula: C20 H19 N O2
• Calculated formula: C20 H19 N O2
• SMILES: C1(=O)[C@@H](c2ccccc2N1C)[C@]1(C(=C)c2cc(ccc2O1)C)C.C1(=O)[C@H](c2ccccc2N1C)[C@@]1(C(=C)c2cc(ccc2O1)C)C
• Title of publication: Gallium-catalyzed domino arylation/oxycyclization of allenes with phenols.
• Authors of publication: Alcaide, Benito; Almendros, Pedro; Herrera, Fernando; Luna, Amparo; de Orbe, M. Elena; Torres, M. Rosario
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 4157 - 4163
• a: 24.592 ± 0.003 Å
• b: 8.4874 ± 0.0009 Å
• c: 19.112 ± 0.002 Å
• α: 90°
• β: 125.939 ± 0.002°
• γ: 90°
• Cell volume: 3229.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1312
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No