Information card for entry 4023176

Structure parameters

• Formula: C15 H15 Cl O
• Calculated formula: C15 H15 Cl O
• SMILES: Clc1ccc([C@H]2[C@@H]([C@@H]3C=C[C@H]2C3)C(=O)C)cc1
• Title of publication: Oxazaborolidinone-Catalyzed Enantioselective Diels-Alder Reaction of Acyclic α,β-Unsaturated Ketones
• Authors of publication: Ram Shanker Singh; Shinya Adachi; Fumi Tanaka; Toyonao Yamauchi; Chieko Inui; Toshiro Harada
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 212 - 218
• a: 8.066 ± 0.0009 Å
• b: 28.263 ± 0.002 Å
• c: 5.5141 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1257 ± 0.2 ų
• Cell temperature: 198.1 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 significantly intense reflections: 0.0384
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 0.523
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No