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Information card for entry 1501940
Preview
| Coordinates | 1501940.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H32 Cl2 O8 |
|---|---|
| Calculated formula | C28 H32 Cl2 O8 |
| SMILES | CCOC(=O)C1=Cc2cc(OC)c(cc2c2c([C@@H]1[C@H]1CC(OC1=O)C)cc(OC)c(c2)OC)OC.ClCCl.CCOC(=O)C1=Cc2cc(OC)c(cc2c2c([C@H]1[C@@H]1CC(OC1=O)C)cc(OC)c(c2)OC)OC.ClCCl |
| Title of publication | Novel domino oxidative coupling: C-C bond formation sequence to highly functionalized dibenzo[a,c]cycloheptenes. |
| Authors of publication | Hackeloer, Kristina; Schnakenburg, Gregor; Waldvogel, Siegfried R. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 916 - 919 |
| a | 10.7883 ± 0.0005 Å |
| b | 11.9051 ± 0.0007 Å |
| c | 12.1487 ± 0.0006 Å |
| α | 105.439 ± 0.003° |
| β | 94.654 ± 0.003° |
| γ | 109.697 ± 0.003° |
| Cell volume | 1390.7 ± 0.13 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0724 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501940.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501940.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501940.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501940.cif |
| 35279 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501940, 1501941 via cif-deposit CGI script. |
1501940.cif |
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