Information card for entry 1518998

Structure parameters

• Formula: C16 H14 O2
• Calculated formula: C16 H14 O2
• SMILES: O1Cc2c(cccc2)C(=C)[C@@H]1Oc1ccccc1
• Title of publication: Pd-catalyzed enantioselective hydroalkoxylation of alkoxyallenes with phenol for construction of acyclic o,o-acetals.
• Authors of publication: Jiang, Liyin; Jia, Tao; Wang, Min; Liao, Jian; Cao, Peng
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 1070 - 1073
• a: 8.477 ± 0.0004 Å
• b: 8.5847 ± 0.0005 Å
• c: 17.547 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1276.94 ± 0.1 ų
• Cell temperature: 294.39 ± 0.1 K
• Ambient diffraction temperature: 294.39 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No