Information card for entry 4021029

Structure parameters

• Formula: C15 H19 Br N O2
• Calculated formula: C15 H19 Br N O2
• SMILES: [Br-].[C@@H]12[NH+](C)CC[C@]3(c4cc(O)ccc4O[C@@H]13)CC[CH]2.[Br-].[C@H]12[NH+](C)CC[C@@]3(c4cc(O)ccc4O[C@H]13)CC[CH]2
• Title of publication: Probes for Narcotic Receptor-Mediated Phenomena. 33. Construction of a Strained trans-5,6-Ring System by Displacement of a Nitro-Activated Aromatic Fluorine. Synthesis of the Penultimate Oxide-Bridged Phenylmorphans
• Authors of publication: Akihiro Hashimoto; Anna K. Przybyl; Joannes T. M. Linders; Shinichi Kodato; Xinrong Tian; Jeffrey R. Deschamps; Clifford George; Judith L. Flippen-Anderson; Arthur E. Jacobson; Kenner C. Rice
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 5322 - 5327
• a: 6.3039 ± 0.0005 Å
• b: 24.092 ± 0.002 Å
• c: 9.7132 ± 0.0008 Å
• α: 90°
• β: 107.731 ± 0.001°
• γ: 90°
• Cell volume: 1405.1 ± 0.2 ų
• Cell temperature: 93 ± 1 K
• Ambient diffraction temperature: 93 ± 1 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