Information card for entry 1503601

Structure parameters

• Formula: C21 H17 Cl O3
• Calculated formula: C21 H17 Cl O3
• SMILES: Clc1ccc(/C=C\2C(=O)[C@@](C=C2)(c2ccccc2)CC(=O)OC)cc1
• Title of publication: Highly enantioselective cyclizations of conjugated trienes with low catalyst loadings: a robust chiral N-heterocyclic carbene enabled by acetic Acid cocatalyst.
• Authors of publication: Liu, Guansai; Wilkerson, Phillip D.; Toth, Christopher A.; Xu, Hao
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 858 - 861
• a: 5.9241 ± 0.0006 Å
• b: 15.5212 ± 0.0015 Å
• c: 18.2461 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1677.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0277
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No