Information card for entry 2015157

Structure parameters

• Chemical name: 7,8-Dihydroxy-4-propyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinolinium bromide monohydrate
• Formula: C16 H26 Br N O3
• Calculated formula: C16 H26 Br N O3
• SMILES: [Br-].O.[NH+]1(CCC[C@H]2c3c(CC[C@H]12)c(c(cc3)O)O)CCC.[Br-].O.[NH+]1(CCC[C@@H]2c3c(CC[C@@H]12)c(c(cc3)O)O)CCC
• Title of publication: 7,8-Dihydroxy-4-propyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[<i>f</i>]quinolinium bromide monohydrate, a dopamine agonist
• Authors of publication: Hempel, Andrew; Lilian Y. Y. Ma; Camerman, Arthur; Mastropaolo, Donald; Camerman, Norman
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o681 - o682
• a: 13.907 ± 0.003 Å
• b: 7.856 ± 0.002 Å
• c: 15.357 ± 0.003 Å
• α: 90°
• β: 93.21 ± 0.02°
• γ: 90°
• Cell volume: 1675.2 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 0.699
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes