Information card for entry 2241087

Structure parameters

• Chemical name: [(2<i>S</i>,3<i>R</i>)-3-Hydroxy-3-phenylbutan-2-yl]pyrrolidinium chloride
• Formula: C14 H22 Cl N O
• Calculated formula: C14 H22 Cl N O
• SMILES: c1(ccccc1)[C@](C)([C@H](C)[NH+]1CCCC1)O.[Cl-]
• Title of publication: Crystal structure of [(2<i>S</i>,3<i>R</i>)-3-hydroxy-3-phenylbutan-2-yl]pyrrolidinium chloride
• Authors of publication: Kandhaswamy, Abirami; Meena, K.S.; Deepa, S.; Murugavel, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o758
• a: 7.3912 ± 0.0014 Å
• b: 9.7002 ± 0.0017 Å
• c: 19.727 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1414.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes