Information card for entry 2228308

Structure parameters

• Common name: Dicyclohexylammonium 4-(hydroxymethylamino)-4-oxobutanoate
• Chemical name: Dicyclohexylammonium 3-[(hydroxymethyl)carbamoyl]propanoate
• Formula: C17 H32 N2 O4
• Calculated formula: C17 H32 N2 O4
• SMILES: [NH2+](C1CCCCC1)C1CCCCC1.[O-]C(=O)CCC(=O)NCO
• Title of publication: Dicyclohexylammonium 3-[(hydroxymethyl)carbamoyl]propanoate
• Authors of publication: Rajeswari, Subadra; Venkatesa Prabhu, Ganesan; Tamilvendan, Dhanapal; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3096
• a: 5.6844 ± 0.0005 Å
• b: 17.7967 ± 0.0012 Å
• c: 18.4264 ± 0.0016 Å
• α: 90°
• β: 95.495 ± 0.007°
• γ: 90°
• Cell volume: 1855.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0787
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes