Information card for entry 4109431

Structure parameters

• Formula: C8 H6 Cl N O3
• Calculated formula: C8 H6 Cl N O3
• SMILES: Cl[C@@]1([C@]2(O)C=C[C@@H](OC2=O)C1)C#N
• Title of publication: Asymmetric Diels-Alder Reactions of 2-Pyrones with a Bifunctional Organic Catalyst
• Authors of publication: Yi Wang; Hongming Li; Yong-Qiang Wang; Yan Liu; Bruce M. Foxman; Li Deng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 6364 - 6365
• a: 8.1373 ± 0.0002 Å
• b: 8.1373 ± 0.0002 Å
• c: 13.013 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 861.66 ± 0.04 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8536
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No