Information card for entry 4122031

Structure parameters

• Formula: C8 H6.4 Cl N O3.2
• Calculated formula: C8 H6.4 Cl N O3.2
• SMILES: Cl[C@@]1([C@@]2(O)C=C[C@H](OC2=O)C1)C#N.O
• Title of publication: Asymmetric Diels-Alder reactions of 2-pyrones with a bifunctional organic catalyst.
• Authors of publication: Wang, Yi; Li, Hongming; Wang, Yong-Qiang; Liu, Yan; Foxman, Bruce M.; Deng, Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Journal issue: 20
• Pages of publication: 6364 - 6365
• a: 6.4444 ± 0.0001 Å
• b: 10.941 ± 0.0002 Å
• c: 16.0581 ± 0.0003 Å
• α: 70.9653 ± 0.001°
• β: 89.3442 ± 0.001°
• γ: 89.8008 ± 0.001°
• Cell volume: 1070.25 ± 0.03 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections: 0.1298
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4109430
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No