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Information card for entry 4027293
Preview
Coordinates | 4027293.cif |
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Original paper (by DOI) | HTML |
Formula | C15 H12 Cl4 O4 |
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Calculated formula | C15 H12 Cl4 O4 |
SMILES | Cl[C@@]12C(=O)C(O)(O)[C@@](Cl)(C(=C1Cl)Cl)C[C@@H]2c1ccc(OC)cc1.Cl[C@]12C(=O)C(O)(O)[C@](Cl)(C(=C1Cl)Cl)C[C@H]2c1ccc(OC)cc1 |
Title of publication | Substituent-Induced Switch of the Role of Charge-Transfer Complexes in the Diels-Alder Reactions of o-Chloranil and Styrenes |
Authors of publication | Sergiy V. Rosokha; Vasiliy Korotchenko; Charlotte L. Stern; Vladimir Zaitsev; Jeremy T. Ritzert |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 5971 - 5981 |
a | 7.1671 ± 0.0018 Å |
b | 10.654 ± 0.003 Å |
c | 12.606 ± 0.003 Å |
α | 85.824 ± 0.006° |
β | 79.449 ± 0.005° |
γ | 89.246 ± 0.005° |
Cell volume | 943.8 ± 0.4 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0476 |
Residual factor for significantly intense reflections | 0.0433 |
Weighted residual factors for significantly intense reflections | 0.1135 |
Weighted residual factors for all reflections included in the refinement | 0.1155 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
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/4027293.html
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