Information card for entry 4024118

Structure parameters

• Common name: compound (14)
• Chemical name: 6-Hydroxy-7-nitro-2,2,5,8-tetramethylchroman
• Formula: C13 H17 N O4
• Calculated formula: C13 H17 N O4
• SMILES: O1C(CCc2c(c(O)c(N(=O)=O)c(c12)C)C)(C)C
• Title of publication: Vitamin E Chemistry. Nitration of Non-α-tocopherols: Products and Mechanistic Considerations
• Authors of publication: Anjan Patel; Falk Liebner; Thomas Netscher; Kurt Mereiter; Thomas Rosenau
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6504 - 6512
• a: 8.8349 ± 0.0013 Å
• b: 7.2041 ± 0.0011 Å
• c: 19.113 ± 0.003 Å
• α: 90°
• β: 94.448 ± 0.003°
• γ: 90°
• Cell volume: 1212.8 ± 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: 0.0656
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No