Information card for entry 7117748

Structure parameters

• Chemical name: pyridine-N-oxide compound with 2,2,2-trichloroethane-1,1-diol (1:1)
• Formula: C7 H8 Cl3 N O3
• Calculated formula: C7 H8 Cl3 N O3
• SMILES: ClC(Cl)(Cl)C(O)O.O=n1ccccc1
• 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: 6.1594 ± 0.0001 Å
• b: 12.8396 ± 0.0002 Å
• c: 13.3985 ± 0.0002 Å
• α: 90°
• β: 101.56°
• γ: 90°
• Cell volume: 1038.12 ± 0.03 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No