Information card for entry 4102352

Structure parameters

• Formula: C18 H19 Cl O2
• Calculated formula: C18 H19 Cl O2
• SMILES: C1(=O)CC[C@@H]2[C@]1(CC=C1[C@@H]2CCc2c1ccc(c2)OC)Cl
• Title of publication: Stereoselective Construction of Halogenated Quaternary Stereogenic Centers via Catalytic Asymmetric Diels-Alder Reaction
• Authors of publication: Kazutaka Shibatomi; Kentaro Futatsugi; Fumito Kobayashi; Seiji Iwasa; Hisashi Yamamoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5625 - 5627
• a: 6.5078 ± 0.0013 Å
• b: 16.614 ± 0.003 Å
• c: 13.417 ± 0.003 Å
• α: 90°
• β: 91.79 ± 0.03°
• γ: 90°
• Cell volume: 1449.9 ± 0.5 ų
• Cell temperature: 20 K
• Ambient diffraction temperature: 20 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: 0.0534
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.41328 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No