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Information card for entry 4035427
Preview
Coordinates | 4035427.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C39 H30 Cl2 N4 O4 |
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Calculated formula | C39 H30 Cl2 N4 O4 |
SMILES | Clc1ccc([C@H]2[C@@H]([C@]3(C(=O)N(N=C3C)c3ccccc3)[C@H]([C@]32C(=O)N(N=C3C)c2ccccc2)c2ccc(Cl)cc2)C(=C)C(=O)OC)cc1.Clc1ccc([C@@H]2[C@H]([C@@]3(C(=O)N(N=C3C)c3ccccc3)[C@@H]([C@@]32C(=O)N(N=C3C)c2ccccc2)c2ccc(Cl)cc2)C(=C)C(=O)OC)cc1 |
Title of publication | Lewis-Base-Catalyzed [1 + 2 + 2] Annulation Reaction of Morita-Baylis-Hillman Carbonates with Unsaturated Pyrazolones: Construction of All-Stereogenic Carbon Cyclopentane-Fused Dispiropyrazolones. |
Authors of publication | Liang, Jin-Yan; Shen, Shou-Jie; Chai, Xiao-Qian; Lv, Ting |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 20 |
Pages of publication | 12744 - 12752 |
a | 17.2491 ± 0.001 Å |
b | 20.1577 ± 0.0012 Å |
c | 21.143 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7351.5 ± 0.7 Å3 |
Cell temperature | 273 ± 2 K |
Ambient diffraction temperature | 273.15 K |
Number of distinct elements | 5 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.1558 |
Residual factor for significantly intense reflections | 0.099 |
Weighted residual factors for significantly intense reflections | 0.2808 |
Weighted residual factors for all reflections included in the refinement | 0.3263 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
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/4035427.html
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Users of the data should acknowledge the original authors of the
structural data.