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Information card for entry 4117758
Preview
Coordinates | 4117758.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H17 N O3 |
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Calculated formula | C16 H17 N O3 |
SMILES | O=C1[C@H]([C@H](c2c[nH]c3c2cccc3)CC1)C(=O)OCC |
Title of publication | Palladium-Catalyzed Dehydrogenative β'-Functionalization of β-Keto Esters with Indoles at Room Temperature |
Authors of publication | Mikko V. Leskinen; Kai-Tai Yip; Arto Valkonen; Petri M. Pihko |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2012 |
Journal volume | 134 |
Pages of publication | 5750 - 5753 |
a | 8.3826 ± 0.0003 Å |
b | 8.2887 ± 0.0003 Å |
c | 10.0343 ± 0.0004 Å |
α | 90° |
β | 107.865 ± 0.002° |
γ | 90° |
Cell volume | 663.57 ± 0.04 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0355 |
Residual factor for significantly intense reflections | 0.033 |
Weighted residual factors for significantly intense reflections | 0.0758 |
Weighted residual factors for all reflections included in the refinement | 0.0777 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4117758.html
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