Information card for entry 4024119

Structure parameters

• Common name: compound (16)
• Chemical name: 6-Hydroxy-5-nitro-2,2,7,8-tetramethylchroman
• Formula: C13 H17 N O4
• Calculated formula: C12.992 H17 N O4
• 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: 11.139 ± 0.005 Å
• b: 16.477 ± 0.007 Å
• c: 7.087 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1300.8 ± 0.9 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1635
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 0.776
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No