Information card for entry 2012964

Structure parameters

• Chemical name: (-)-(1'S,4aS,7R,8aR)-4a-ethyl-1-(1'-phenylethyl)octahydroquinolinium-7-ol bromide
• Formula: C19 H30 Br N O
• Calculated formula: C19 H30 Br N O
• SMILES: [Br-].[NH+]1([C@@H](C)c2ccccc2)CCC[C@]2(CC[C@H](C[C@@H]12)O)CC
• Title of publication: (‒)-(1'<i>S</i>,4a<i>S</i>,7<i>R</i>,8a<i>R</i>)-4a-Ethyl-7-hydroxy-1-(1'-phenylethyl)perhydroquinolinium bromide
• Authors of publication: Vázquez, Edna; Galindo, Alberto; Bernès, Sylvain; Gnecco, Dino
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o591 - o592
• a: 9.6977 ± 0.0008 Å
• b: 9.2191 ± 0.0007 Å
• c: 10.3008 ± 0.0008 Å
• α: 90°
• β: 92.624 ± 0.007°
• γ: 90°
• Cell volume: 919.97 ± 0.13 ų
• Cell temperature: 300 ± 1 K
• Ambient diffraction temperature: 300 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes