Information card for entry 4027036

Structure parameters

• Formula: C17 H21 Br O4
• Calculated formula: C17 H21 Br O4
• Title of publication: Histidine-Catalyzed Asymmetric Aldol Addition of Enolizable Aldehydes: Insights into its Mechanism
• Authors of publication: Ulf Scheffler; Rainer Mahrwald
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2310 - 2330
• a: 8.7936 ± 0.0007 Å
• b: 8.8297 ± 0.0009 Å
• c: 20.9298 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1625.1 ± 0.2 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: 0.0451
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No