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Information card for entry 4024116
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Coordinates | 4024116.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | compound (7) |
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Chemical name | 6-Hydroxy-2,2,5,8-tetramethylchroman |
Formula | C13 H18 O2 |
Calculated formula | C13 H18 O2 |
SMILES | O1C(CCc2cc(O)c(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 | 22.4807 ± 0.0012 Å |
b | 10.3086 ± 0.0005 Å |
c | 22.0953 ± 0.0012 Å |
α | 90° |
β | 114.706 ± 0.001° |
γ | 90° |
Cell volume | 4651.8 ± 0.4 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 3 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0554 |
Residual factor for significantly intense reflections | 0.0462 |
Weighted residual factors for significantly intense reflections | 0.1225 |
Weighted residual factors for all reflections included in the refinement | 0.1309 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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