Information card for entry 2238861

Structure parameters

• Chemical name: (-)-(<i>S</i>)-<i>N</i>-Benzyl-2-[(<i>R</i>)-6-fluorochroman-2-yl]-2-hydroxyethanaminium bromide
• Formula: C18 H21 Br F N O2
• Calculated formula: C18 H21 Br F N O2
• SMILES: c1(ccc2c(c1)CC[C@H]([C@H](C[NH2+]Cc1ccccc1)O)O2)F.[Br-]
• Title of publication: A triclinic polymorph of ({-})-(<i>S</i>)-<i>N</i>-benzyl-2-[(<i>R</i>)-6-fluorochroman-2-yl]-2-hydroxyethanaminium bromide
• Authors of publication: Rousselin, Yoann; Laureano, Hugo; Clavel, Alexandre
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1794 - o1795
• a: 4.9248 ± 0.0002 Å
• b: 5.5117 ± 0.0002 Å
• c: 16.3894 ± 0.0007 Å
• α: 83.721 ± 0.002°
• β: 89.038 ± 0.002°
• γ: 86.765 ± 0.002°
• Cell volume: 441.48 ± 0.03 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.021
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No