Information card for entry 4026701

Structure parameters

• Formula: C16 H13 N O3
• Calculated formula: C16 H13 N O3
• SMILES: c12ccccc1C=C(c1ccccc1)O[C@@H]2CN(=O)=O
• Title of publication: Copper(II)-Catalyzed Asymmetric Henry Reaction of o-Alkynylbenzaldehydes Followed by Gold(I)-Mediated Cycloisomerization: An Enantioselective Route to Chiral 1H-Isochromenes and 1,3-Dihydroisobenzofurans
• Authors of publication: Dengfu Lu; Yirong Zhou; Yajun Li; Shaobai Yan; Yuefa Gong
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8869 - 8878
• a: 5.5668 ± 0.0008 Å
• b: 8.5894 ± 0.0013 Å
• c: 27.73 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1325.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1174
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No