Information card for entry 4026702

Structure parameters

• Formula: C2.32 H1.94 N0.13 O0.52
• Calculated formula: C2.32258 H1.93548 N0.129032 O0.516129
• 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: 4.8303 ± 0.0009 Å
• b: 19.076 ± 0.003 Å
• c: 16.995 ± 0.003 Å
• α: 90°
• β: 90.576 ± 0.004°
• γ: 90°
• Cell volume: 1565.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1066
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No