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Information card for entry 4027294
Preview
Coordinates | 4027294.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H9 Cl5 O3 |
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Calculated formula | C14 H9 Cl5 O3 |
SMILES | Clc1ccc([C@H]2[C@]3(Cl)C(=O)C(O)(O)[C@@](Cl)(C(=C3Cl)Cl)C2)cc1.Clc1ccc([C@@H]2[C@@]3(Cl)C(=O)C(O)(O)[C@](Cl)(C(=C3Cl)Cl)C2)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 | 11.804 ± 0.016 Å |
b | 37.23 ± 0.03 Å |
c | 7.129 ± 0.006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3133 ± 6 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 2 K |
Number of distinct elements | 4 |
Space group number | 45 |
Hermann-Mauguin space group symbol | I b a 2 |
Hall space group symbol | I 2 -2c |
Residual factor for all reflections | 0.0886 |
Residual factor for significantly intense reflections | 0.0652 |
Weighted residual factors for significantly intense reflections | 0.1444 |
Weighted residual factors for all reflections included in the refinement | 0.1651 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4027294.html
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