Information card for entry 7117747

Structure parameters

• Chemical name: 4-methylmorpholine 4-oxide compound with 2,2,2-trichloroethane-1,1-diol (1:1)
• Formula: C7 H14 Cl3 N O4
• Calculated formula: C7 H14 Cl3 N O4
• SMILES: ClC(Cl)(Cl)C(O)O.O=N1(C)CCOCC1
• Title of publication: Mimicking the active site of aldehyde dehydrogenases: stabilization of carbonyl hydrates through hydrogen bonds
• Authors of publication: A. J. K. Roth; M. Tretbar; C. B. W. Stark
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14175
• a: 12.6911 ± 0.0002 Å
• b: 12.471 ± 0.0002 Å
• c: 14.9357 ± 0.0002 Å
• α: 90°
• β: 91.68°
• γ: 90°
• Cell volume: 2362.87 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0335
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No