Information card for entry 4023817

Structure parameters

• Formula: C20 H17.88 Br2.12 N2 O4
• Calculated formula: C20 H17.88 Br2.12 N2 O4
• Title of publication: Catalytic Asymmetric Syntheses of Tyrosine Surrogates
• Authors of publication: Xiaojun Han; Rita L. Civiello; Haiquang Fang; Dedong Wu; Qi Gao; Prasad V. Chaturvedula; John E. Macor; Gene M. Dubowchik
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8502 - 8510
• a: 8.9372 ± 0.0001 Å
• b: 11.1284 ± 0.0002 Å
• c: 21.1731 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2105.81 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0383
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No