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Information card for entry 4089383
Preview
Coordinates | 4089383.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H31 Br N O2 P Pd |
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Calculated formula | C31 H31 Br N O2 P Pd |
SMILES | [Pd]1([NH2]C(Cc2c1cccc2)(C(=O)OC)C(C)C)(Br)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | NH2 As a Directing Group: From the Cyclopalladation of Amino Esters to the Preparation of Benzolactams by Palladium(II)-Catalyzed Carbonylation of N-Unprotected Arylethylamines |
Authors of publication | Albert, Joan; Ariza, Xavier; Calvet, Teresa; Font-Bardia, Mercé; Garcia, Jordi; Granell, Jaume; Lamela, Andrea; López, Blanca; Martinez, Manuel; Ortega, Laura; Rodriguez, Aleix; Santos, David |
Journal of publication | Organometallics |
Year of publication | 2013 |
Journal volume | 32 |
Journal issue | 2 |
Pages of publication | 649 |
a | 11.003 ± 0.006 Å |
b | 11.426 ± 0.005 Å |
c | 13.698 ± 0.006 Å |
α | 97.76 ± 0.03° |
β | 109.15 ± 0.03° |
γ | 112.01 ± 0.03° |
Cell volume | 1441.3 ± 1.3 Å3 |
Cell temperature | 105 ± 2 K |
Ambient diffraction temperature | 105 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0867 |
Residual factor for significantly intense reflections | 0.066 |
Weighted residual factors for significantly intense reflections | 0.1894 |
Weighted residual factors for all reflections included in the refinement | 0.2063 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4089383.html
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