Information card for entry 4024120

Structure parameters

• Common name: compound (23)
• Chemical name: 6-Hydroxy-5-nitro-2,2,8-trimethylchroman
• Formula: C12 H15 N O4
• Calculated formula: C12 H15 N O4
• SMILES: O1C(CCc2c(N(=O)=O)c(O)cc(c12)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: 6.7561 ± 0.0014 Å
• b: 9.35 ± 0.0019 Å
• c: 9.6965 ± 0.0019 Å
• α: 108.101 ± 0.004°
• β: 91.717 ± 0.004°
• γ: 96.312 ± 0.004°
• Cell volume: 577.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No