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Information card for entry 4026707
Preview
| Coordinates | 4026707.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Tetramethyl 2,6-bis[4-(dimethylamino) phenyl]cyclohexane-1,1,4,4- tetracarboxylate |
|---|---|
| Formula | C30 H38 N2 O8 |
| Calculated formula | C30 H38 N2 O8 |
| SMILES | C1(C[C@@H](C(C[C@@H]1c1ccc(N(C)C)cc1)(C(=O)OC)C(=O)OC)c1ccc(N(C)C)cc1)(C(=O)OC)C(=O)OC.C1(C[C@H](C(C[C@H]1c1ccc(N(C)C)cc1)(C(=O)OC)C(=O)OC)c1ccc(N(C)C)cc1)(C(=O)OC)C(=O)OC |
| 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 | 13.3529 ± 0.0015 Å |
| b | 12.6154 ± 0.0015 Å |
| c | 20.5522 ± 0.0019 Å |
| α | 90° |
| β | 99.7 ± 0.02° |
| γ | 90° |
| Cell volume | 3412.6 ± 0.7 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.2241 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.811 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026707.cif |
| 178446 | 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 4/02/67. |
4026707.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026707.cif |
| 40782 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4026707 via cif-deposit CGI script. |
4026707.cif |
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