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Information card for entry 1501941
Preview
| Coordinates | 1501941.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H32 O8 |
|---|---|
| Calculated formula | C31 H32 O8 |
| SMILES | C1(=Cc2c(c3c([C@H]1[C@@H](C(=O)OC)c1ccccc1)cc(c(c3)OC)OC)cc(c(c2)OC)OC)C(=O)OCC.C1(=Cc2c(c3c([C@@H]1[C@H](C(=O)OC)c1ccccc1)cc(c(c3)OC)OC)cc(c(c2)OC)OC)C(=O)OCC |
| 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 | 11.3375 ± 0.0008 Å |
| b | 11.6675 ± 0.0007 Å |
| c | 11.8998 ± 0.0008 Å |
| α | 100.468 ± 0.003° |
| β | 109.907 ± 0.003° |
| γ | 106.463 ± 0.004° |
| Cell volume | 1350.14 ± 0.17 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0862 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.928 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1501941.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. |
1501941.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501941.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501941.cif |
| 35279 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501940, 1501941 via cif-deposit CGI script. |
1501941.cif |
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