Information card for entry 2022483

Structure parameters

• Chemical name: (<i>R</i>)-2-(Benzylselanyl)-1-phenylethanaminium hydrogen sulfate monohydrate
• Formula: C15 H21 N O5 S Se
• Calculated formula: C15 H21 N O5 S Se
• SMILES: O=S(=O)(O)[O-].c1cc(ccc1)C[Se]C[C@H]([NH3+])c1ccccc1.O
• Title of publication: Synthesis and absolute structure of (R)-2-(benzylselanyl)-1-phenylethanaminium hydrogen sulfate monohydrate: crystal structure and Hirshfeld surface analyses
• Authors of publication: Rajegowda, H. R.; Suchetan, P. A.; Butcher, R. J.; Raghavendra Kumar, P.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 11
• a: 10.4266 ± 0.0004 Å
• b: 6.0539 ± 0.0002 Å
• c: 14.2168 ± 0.0007 Å
• α: 90°
• β: 90.261 ± 0.004°
• γ: 90°
• Cell volume: 897.38 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes