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Information card for entry 4034557
Preview
Coordinates | 4034557.cif |
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Original paper (by DOI) | HTML |
Formula | C27 H20 N2 O4 |
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Calculated formula | C27 H20 N2 O4 |
SMILES | n1c2c(nc3c4c(c5O[C@@](O)(C[C@@H](c5c13)c1ccccc1)C(=O)OC)cccc4)cccc2 |
Title of publication | Conjugate Addition of Carbon Acids to β,γ-Unsaturated α-Keto Esters: Product Tautomerism and Applications for Asymmetric Synthesis of Benzo[<i>a</i>]phenazin-5-ol Derivatives. |
Authors of publication | Tukhvatshin, Rinat S.; Kucherenko, Alexander S.; Nelyubina, Yulia V.; Zlotin, Sergei G. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2019 |
Journal volume | 84 |
Journal issue | 21 |
Pages of publication | 13824 - 13831 |
a | 6.9459 ± 0.0013 Å |
b | 19.489 ± 0.004 Å |
c | 15.671 ± 0.003 Å |
α | 90° |
β | 90.077 ± 0.004° |
γ | 90° |
Cell volume | 2121.4 ± 0.7 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.1686 |
Residual factor for significantly intense reflections | 0.0877 |
Weighted residual factors for significantly intense reflections | 0.1834 |
Weighted residual factors for all reflections included in the refinement | 0.2342 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
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/4034557.html
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Users of the data should acknowledge the original authors of the
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