Information card for entry 4020802

Structure parameters

• Formula: C16 H21 Br2 N O2
• Calculated formula: C16 H21 Br2 N O2
• SMILES: BrC1N(C2(C[C@@H]3[C@@H]4C=1O[C@H](C3)[C@H]4Br)CCCCC2)C(=O)C.BrC1N(C2(C[C@H]3[C@H]4C=1O[C@@H](C3)[C@@H]4Br)CCCCC2)C(=O)C
• Title of publication: Wagner-Meerwein Skeletal Rearrangement of 3-Spiroannulated 6,8a-Epoxy- and 6,8a;7,8-Diepoxyisoquinolines (3-Aza-11-oxatricyclo[6.2.1.0^1,6^]undec-9-enes). Isolation and Identification of 5-Aza-2-oxatricyclo[6.2.1.0^3,9^]undec-3-enes
• Authors of publication: Fedor I. Zubkov; Eugenia V. Nikitina; Konstantin F. Turchin; Grigorii G. Aleksandrov; Anastasia A. Safronova; Roman S. Borisov; Alexey V. Varlamov
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 432 - 438
• a: 9.0331 ± 0.0012 Å
• b: 9.5368 ± 0.0013 Å
• c: 11.185 ± 0.0016 Å
• α: 106.07 ± 0.003°
• β: 111.336 ± 0.002°
• γ: 102.614 ± 0.003°
• Cell volume: 805.77 ± 0.19 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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