Information card for entry 4021213

Structure parameters

• Formula: C18 H24 Br N O4 S
• Calculated formula: C18 H24 Br N O4 S
• SMILES: Br[C@H]1[C@@]2(N(S(=O)(=O)c3ccc(cc3)C)[C@H](OCC)CC1)CCCC2=O.Br[C@@H]1[C@]2(N(S(=O)(=O)c3ccc(cc3)C)[C@@H](OCC)CC1)CCCC2=O
• Title of publication: Synthesis of Functionalized 1-Azaspirocyclic Cyclopentanones Using Bronsted Acid or N-Bromosuccinimide Promoted Ring Expansions
• Authors of publication: Gregory R. Dake; Michaël D. B. Fenster; Mélissa Fleury; Brian O. Patrick
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 5668 - 5675
• a: 7.4427 ± 0.0006 Å
• b: 10.3584 ± 0.0005 Å
• c: 13.936 ± 0.001 Å
• α: 71.63 ± 0.02°
• β: 78.15 ± 0.02°
• γ: 65.69 ± 0.02°
• Cell volume: 925.7 ± 0.2 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No