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Information card for entry 4033205
Preview
Coordinates | 4033205.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H21 Cl F6 N2 O4 |
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Calculated formula | C25 H21 Cl F6 N2 O4 |
SMILES | Clc1ccc(N2[C@](N=C(c3ccccc3)C(=C2)[C@H](C(F)(F)F)C(=O)OCC)(C(=O)OCC)C(F)(F)F)cc1.Clc1ccc(N2[C@@](N=C(c3ccccc3)C(=C2)[C@@H](C(F)(F)F)C(=O)OCC)(C(=O)OCC)C(F)(F)F)cc1 |
Title of publication | Synthesis of 1,2-Dihydropyrimidine-2-carboxylates via Regioselective Addition of Rhodium(II) Carbenoids to 2H-Azirine-2-carbaldimines. |
Authors of publication | Novikov, Mikhail S.; Rostovskii, Nikolai V.; Koronatov, Alexander N.; Zavyalov, Kirill V.; Zubakin, Grigory V.; Khlebnikov, Alexander F.; Starova, Galina L. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 24 |
Pages of publication | 13396 - 13404 |
a | 9.2367 ± 0.0003 Å |
b | 9.8868 ± 0.0003 Å |
c | 14.3883 ± 0.0004 Å |
α | 96.813 ± 0.003° |
β | 93.134 ± 0.003° |
γ | 107.521 ± 0.003° |
Cell volume | 1238.47 ± 0.07 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0649 |
Residual factor for significantly intense reflections | 0.0528 |
Weighted residual factors for significantly intense reflections | 0.1385 |
Weighted residual factors for all reflections included in the refinement | 0.1464 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
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/4033205.html
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Users of the data should acknowledge the original authors of the
structural data.