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Information card for entry 4026708
Preview
| Coordinates | 4026708.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Tetramethyl 2,2'-((9S,10R)-1,2,3,5,6,7- hexamethoxy-9,10-dihydroanthracene- 9,10-diyl)-bis(methylene)dimalonate |
|---|---|
| Formula | C32.25 H41.25 Cl0.75 O14.5 |
| Calculated formula | C32.25 H40.25 Cl0.75 O14.5 |
| SMILES | [C@@H]1(c2cc(OC)c(OC)c(OC)c2[C@@H](c2cc(OC)c(OC)c(OC)c12)CC(C(=O)OC)C(=O)OC)CC(C(=O)OC)C(=O)OC.C(Cl)(Cl)Cl.O |
| Title of publication | (3 + 3)-Cyclodimerization of Donor-Acceptor Cyclopropanes. Three Routes to Six-Membered Rings |
| Authors of publication | Olga A. Ivanova; Ekaterina M. Budynina; Alexey O. Chagarovskiy; Igor V. Trushkov; Mikhail Ya. Melnikov |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 8852 - 8868 |
| a | 8.2762 ± 0.0008 Å |
| b | 9.5852 ± 0.0009 Å |
| c | 12.597 ± 0.0013 Å |
| α | 82.36 ± 0.02° |
| β | 80.27 ± 0.02° |
| γ | 77.15 ± 0.02° |
| Cell volume | 955.53 ± 0.19 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4026708.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026708.cif |
| 40783 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4026708 via cif-deposit CGI script. |
4026708.cif |
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Users of the data should acknowledge the original authors of the
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