Information card for entry 4024115

Structure parameters

• Common name: compound (6)
• Chemical name: 6-Hydroxy-2,2,5,8-tetramethylchroman
• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• SMILES: O1C(CCc2c(c(O)cc(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: 15.5426 ± 0.0008 Å
• b: 8.5151 ± 0.0004 Å
• c: 17.1816 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2273.93 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No