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Information card for entry 4027288
Preview
Coordinates | 4027288.cif |
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Original paper (by DOI) | HTML |
Formula | C15 H10 Cl4 O3 |
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Calculated formula | C15 H10 Cl4 O3 |
SMILES | Cl[C@]12C(=C(Cl)[C@](Cl)(C(=O)C1=O)C[C@H]2c1ccc(OC)cc1)Cl.Cl[C@@]12C(=C(Cl)[C@@](Cl)(C(=O)C1=O)C[C@@H]2c1ccc(OC)cc1)Cl |
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 | 8.1897 ± 0.0001 Å |
b | 10.6876 ± 0.0001 Å |
c | 11.0632 ± 0.0002 Å |
α | 72.737 ± 0.001° |
β | 88.705 ± 0.001° |
γ | 79.657 ± 0.001° |
Cell volume | 909.21 ± 0.02 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0612 |
Residual factor for significantly intense reflections | 0.0393 |
Weighted residual factors for significantly intense reflections | 0.081 |
Weighted residual factors for all reflections included in the refinement | 0.0856 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.886 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178451 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72. |
4027288.cif |
81364 | 2013-04-15 | cif/ Adding structures of 4027288 via cif-deposit CGI script. |
4027288.cif |
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Users of the data should acknowledge the original authors of the
structural data.