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Information card for entry 4027498
Preview
Coordinates | 4027498.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H17 N O2 |
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Calculated formula | C13 H17 N O2 |
SMILES | O(c1ccc(cc1)C1=N(=O)C(CC1)(C)C)C |
Title of publication | Fast Pd- and Pd/Cu-Catalyzed Direct C-H Arylation of Cyclic Nitrones. Application to the Synthesis of Enantiopure Quaternary α-Amino Esters |
Authors of publication | Emilien Demory; Daniel Farran; Benoit Baptiste; Pierre Y. Chavant; Véronique Blandin |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 7901 - 7912 |
a | 20.131 ± 0.004 Å |
b | 5.594 ± 0.0011 Å |
c | 10.268 ± 0.002 Å |
α | 90° |
β | 93.24 ± 0.03° |
γ | 90° |
Cell volume | 1154.5 ± 0.4 Å3 |
Cell temperature | 200 K |
Ambient diffraction temperature | 200 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 | 0.0925 |
Residual factor for significantly intense reflections | 0.0563 |
Weighted residual factors for significantly intense reflections | 0.1225 |
Weighted residual factors for all reflections included in the refinement | 0.1412 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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