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Information card for entry 4026722
Preview
| Coordinates | 4026722.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H34 Cl3 N O6 |
|---|---|
| Calculated formula | C28 H34 Cl3 N O6 |
| SMILES | ClCCl.[Cl-].O=c1oc2ccccc2c2c1C=C([C@@]1([C@H]2COCC1)[C@@H]1COCC[C@H]1[NH+]1CCCC1)C(=O)OC.ClCCl.[Cl-].O=c1oc2ccccc2c2c1C=C([C@]1([C@@H]2COCC1)[C@H]1COCC[C@@H]1[NH+]1CCCC1)C(=O)OC |
| Title of publication | Synthesis of 6H-Dibenzo[b,d]pyran-6-ones Using the Inverse Electron Demand Diels-Alder Reaction |
| Authors of publication | Ian R. Pottie; Penchal Reddy Nandaluru; Wendy L. Benoit; David O. Miller; Louise N. Dawe; Graham J. Bodwell |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 9015 - 9030 |
| a | 35.794 ± 0.003 Å |
| b | 6.9906 ± 0.0005 Å |
| c | 22.8659 ± 0.0017 Å |
| α | 90° |
| β | 108.969 ± 0.001° |
| γ | 90° |
| Cell volume | 5410.8 ± 0.7 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0893 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4026722.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. |
4026722.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026722.cif |
| 40797 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4026722 via cif-deposit CGI script. |
4026722.cif |
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