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Information card for entry 4024117
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Coordinates | 4024117.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | compound (8a) |
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Chemical name | 4-Nitro-benzoic acid 2,2,8-trimethyl-chroman-6-yl ester |
Formula | C19 H19 N O5 |
Calculated formula | C19 H19 N O5 |
SMILES | O1C(CCc2cc(OC(=O)c3ccc(N(=O)=O)cc3)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 | 16.2752 ± 0.0014 Å |
b | 11.8402 ± 0.001 Å |
c | 8.8053 ± 0.0008 Å |
α | 90° |
β | 97.757 ± 0.002° |
γ | 90° |
Cell volume | 1681.3 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0525 |
Residual factor for significantly intense reflections | 0.0429 |
Weighted residual factors for significantly intense reflections | 0.1144 |
Weighted residual factors for all reflections included in the refinement | 0.1231 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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