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Information card for entry 4032308
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Coordinates | 4032308.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | cs35pt |
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Formula | C20 H19 N3 O4 |
Calculated formula | C20 H19 N3 O4 |
SMILES | N1(N=N[C@H]2C(=O)O[C@@H]3CO[C@H](O[C@H]3[C@@H]12)c1ccccc1)Cc1ccccc1 |
Title of publication | Total Facial Discrimination of 1,3-Dipolar Cycloadditions in a d-Erythrose 1,3-Dioxane Template: Computational Studies of a Concerted Mechanism. |
Authors of publication | Sousa, Cristina E. A.; Ribeiro, António M P; Gil Fortes, António; Cerqueira, Nuno M. F. S. A.; Alves, Maria J. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 2 |
Pages of publication | 982 - 991 |
a | 5.6268 ± 0.0011 Å |
b | 17.614 ± 0.003 Å |
c | 9.1708 ± 0.0017 Å |
α | 90° |
β | 105.33 ± 0.002° |
γ | 90° |
Cell volume | 876.6 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.039 |
Residual factor for significantly intense reflections | 0.0324 |
Weighted residual factors for significantly intense reflections | 0.0749 |
Weighted residual factors for all reflections included in the refinement | 0.0785 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
Diffraction radiation probe | x-ray |
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/4032308.html
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Users of the data should acknowledge the original authors of the
structural data.