Information card for entry 2003868

Structure parameters

• Formula: C18 H24 Br N
• Calculated formula: C18 H24 Br N
• SMILES: Brc1ccc2CC[C@@H]3[C@H]4CCN(C[C@@H]4CC[C@@H]3c2c1)C.Brc1ccc2CC[C@H]3[C@@H]4CCN(C[C@H]4CC[C@H]3c2c1)C
• Title of publication: (±)-(4aα,4bβ,10bβ,12aβ)-9-Bromo-2-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-<i>f</i>]isoquinoline Formed from the Acid-Catalyzed Cyclization of 5-[2-(4-Bromophenyl)ethyl]-2-methyl-1,2,3,4,5,6,7,8-octahydroisoquinoline
• Authors of publication: Patrick, G. L.; Willis, A. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1937 - 1940
• a: 10.848 ± 0.001 Å
• b: 10.974 ± 0.001 Å
• c: 14.109 ± 0.002 Å
• α: 100.93 ± 0.01°
• β: 104.05 ± 0.01°
• γ: 90.05 ± 0.01°
• Cell volume: 1597.9 ± 0.3 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.048
• Goodness-of-fit parameter for significantly intense reflections: 1.56
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No