Information card for entry 8101283

Structure parameters

• Formula: C8 H12 Br N O
• Calculated formula: C8 H12 Br N O
• SMILES: BrC[C@@H]1N2CC(=O)[C@H](C1)CC2
• Title of publication: Crystal structure of (1S,2R,4S)-2-bromomethyl-1-azabicyclo[2.2.2]- octan-5-one, C~8~H~12~BrNO
• Authors of publication: Wartchow, R.; Frackenpohl, J.; Hoffmann, H. M. R.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2000
• Journal volume: 215
• Journal issue: 3
• Pages of publication: 435 - 436
• a: 7.002 ± 0.001 Å
• b: 7.432 ± 0.001 Å
• c: 16.762 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 872.3 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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 significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0473
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No