Information card for entry 2200878

Structure parameters

• Chemical name: N-(3-(2-isopropyl-5-methylphenoxy)-2-hydroxypropyl-N-(tert-butyl)ammonium oxalate
• Formula: C19 H31 N O6
• Calculated formula: C19 H31 N O6
• SMILES: c1(c(ccc(c1)C)C(C)C)OCC(C[NH2+]C(C)(C)C)O.C(=O)(O)C(=O)[O-]
• Title of publication: <i>N</i>-(<i>tert</i>-Butyl)-<i>N</i>-[2-hydroxy-3-(2-isopropyl-5-methylphenoxy)propyl]ammonium hydrogen oxalate
• Authors of publication: Vasuki, G.; Thamotharan, S.; Parthasarathi, V.; Ramamurthi, K.; Mohane Coumar, S.; Jindal, D. P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o93 - o94
• a: 12.908 ± 0.002 Å
• b: 10.763 ± 0.001 Å
• c: 15.784 ± 0.002 Å
• α: 90°
• β: 110.648 ± 0.011°
• γ: 90°
• Cell volume: 2052 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes