Information card for entry 4101166

Structure parameters

• Formula: C14 H11 Br O3
• Calculated formula: C14 H11 Br O3
• SMILES: Brc1ccc([C@]23[C@H](CC(=O)C=C2)C(=O)CO3)cc1
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• a: 9.8937 ± 0.0013 Å
• b: 10.0629 ± 0.0014 Å
• c: 13.0908 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1303.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No