Information card for entry 4100201

Structure parameters

• Formula: C11 H12 Br N O3
• Calculated formula: C11 H12 Br N O3
• SMILES: Brc1ccc([C@@H](CN(=O)=O)CC(=O)C)cc1
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• a: 5.574 ± 0.003 Å
• b: 7.673 ± 0.004 Å
• c: 27.77 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1187.7 ± 0.9 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No