Information card for entry 2233022

Structure parameters

• Chemical name: <i>N</i>-(2-Hydroxybenzyl)adamantan-1-aminium 4-methylbenzenesulfonate
• Formula: C24 H31 N O4 S
• Calculated formula: C24 H31 N O4 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.Oc1ccccc1C[NH2+]C12CC3CC(C2)CC(C1)C3
• Title of publication: <i>N</i>-(2-Hydroxybenzyl)adamantan-1-aminium 4-methylbenzenesulfonate
• Authors of publication: Hou, Shao-Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3383
• a: 10.159 ± 0.002 Å
• b: 10.413 ± 0.002 Å
• c: 11.27 ± 0.002 Å
• α: 79.03 ± 0.03°
• β: 69.06 ± 0.03°
• γ: 78.49 ± 0.03°
• Cell volume: 1081.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes