Information card for entry 4024121

Structure parameters

• Common name: compound (25)
• Chemical name: 6-Hydroxy-5,7-dinitro-2,2,8-trimethylchroman
• Formula: C12 H14 N2 O6
• Calculated formula: C12 H14 N2 O6
• 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: 10.4534 ± 0.0008 Å
• b: 14.3766 ± 0.0011 Å
• c: 9.4672 ± 0.0007 Å
• α: 90°
• β: 114.346 ± 0.002°
• γ: 90°
• Cell volume: 1296.25 ± 0.17 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No