Information card for entry 4020842

Structure parameters

• Common name: (1S,3R,4S,8S,9R)-9-bromo-cinchonane
• Formula: C19 H21 Br N2
• Calculated formula: C19 H21 Br N2
• SMILES: Br[C@@H]([C@H]1N2C[C@@H]([C@@H](CC2)C1)C=C)c1ccnc2ccccc12
• Title of publication: The First and Second Cinchona Rearrangement. Two Fundamental Transformations of Alkaloid Chemistry
• Authors of publication: M. Heiko Franz; Stefanie Röper; Rudolf Wartchow; H. M. R. Hoffmann
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 2983 - 2991
• a: 7.871 ± 0.002 Å
• b: 10.716 ± 0.003 Å
• c: 20.54 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1732.5 ± 0.7 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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