Information card for entry 4021261

Structure parameters

• Formula: C22 H19 Br N2 O
• Calculated formula: C22 H19 Br N2 O
• SMILES: c12ccccc1c1c(cccc1)c1[n+]2CCN1c1ccc(cc1)OC.[Br-]
• Title of publication: General One-Pot, Three-Step Methodology Leading to an Extended Class of N-Heterocyclic Cations: Spontaneous Nucleophilic Addition, Cyclization, and Hydride Loss
• Authors of publication: Alexis D. C. Parenty; Louise V. Smith; Alexandra L. Pickering; De-Liang Long; Leroy Cronin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 5934 - 5946
• a: 10.4821 ± 0.0001 Å
• b: 14.2325 ± 0.0002 Å
• c: 12.542 ± 0.0002 Å
• α: 90°
• β: 106.365 ± 0.001°
• γ: 90°
• Cell volume: 1795.29 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No