Information card for entry 1529236

Structure parameters

• Formula: C6 H15 N O4
• Calculated formula: C6 H15 N O4
• SMILES: C(CO)N(CCO)(CCO)=O
• Title of publication: Oxatrane Is a Parent Compound of a New Atrane family: Crystal and Molecular Structure of Triethanolamine N-Oxide
• Authors of publication: M.G. Voronkov; E.A. Zelbst; A.D. Vasilev; M.S. Molokeev; G.A. Kuznetsova
• Journal of publication: Doklady Chemistry
• Year of publication: 2014
• Journal volume: 458
• Journal issue: 1
• Pages of publication: 172
• a: 8.24015 ± 0.00011 Å
• b: 8.24015 ± 0.00011 Å
• c: 6.756612 ± 0.000096 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 397.31 ± 0.009 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 4
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor R(I) for significantly intense reflections: 0.71
• Goodness-of-fit parameter for all reflections: 3.41
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~~2~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes