Information card for entry 4103135

Structure parameters

• Formula: C22 H20 Cl N O2
• Calculated formula: C22 H20 Cl N O2
• SMILES: Clc1ccc([C@@H](NC(=O)[C@@H](OC)c2ccccc2)c2ccccc2)cc1
• Title of publication: Stereospecific Suzuki-Miyaura Coupling of Chiral α-(Acylamino)benzylboronic Esters with Inversion of Configuration
• Authors of publication: Toshimichi Ohmura; Tomotsugu Awano; Michinori Suginome
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13191 - 13193
• a: 5.6619 ± 0.0003 Å
• b: 10.3717 ± 0.0006 Å
• c: 30.2873 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1778.58 ± 0.16 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0317
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No