Information card for entry 4020199

Structure parameters

• Formula: C14 H11 Br N2 O3
• Calculated formula: C14 H11 Br N2 O3
• SMILES: Brc1ccc(NN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)O4)cc1
• Authors of publication: N. R. Conley; R. J. Hung; C. G. Willson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 4553 - 4555
• a: 12.2959 ± 0.0002 Å
• b: 5.8414 ± 0.0001 Å
• c: 35.8324 ± 0.0007 Å
• α: 90°
• β: 90 ± 0.03°
• γ: 90°
• Cell volume: 2573.67 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No