Information card for entry 4303924

Structure parameters

• Formula: C9 H11 Br2 N O2
• Calculated formula: C9 H11 Br2 N O2
• SMILES: [Br-].Brc1c(cccc1)C([NH3+])C(=O)OC
• Title of publication: Functionalization of Methyl (R)-Phenylglycinate Through Orthopalladation: C-Hal, C-O, C-N, and C-C Bond Coupling
• Authors of publication: Sonia Nieto; Palmira Arnau; Elena Serrano; Rafael Navarro; Tatiana Soler; Carlos Cativiela; Esteban P. Urriolabeitia
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11963 - 11975
• a: 8.563 ± 0.0002 Å
• b: 22.0332 ± 0.0004 Å
• c: 6.0687 ± 0.0001 Å
• α: 90°
• β: 95.37 ± 0.002°
• γ: 90°
• Cell volume: 1139.96 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No