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Information card for entry 4106673
Preview
| Coordinates | 4106673.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H78 N8 O2 |
|---|---|
| Calculated formula | C52 H78 N8 O2 |
| SMILES | O=C(N[C@@H](c1ccccc1)[C@@H](NC(=O)[C@H]1N(CCCC1)C(=N/C1CCCCC1)/NC1CCCCC1)c1ccccc1)[C@H]1N(CCCC1)/C(=N/C1CCCCC1)NC1CCCCC1 |
| Title of publication | Chiral Bisguanidine-Catalyzed Inverse-Electron-Demand Hetero-Diels-Alder Reaction of Chalcones with Azlactones |
| Authors of publication | Shunxi Dong; Xiaohua Liu; Xiaohong Chen; Fang Mei; Yulong Zhang; Bo Gao; Lili Lin; Xiaoming Feng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 13761 - 13761 |
| a | 10.7895 ± 0.0005 Å |
| b | 10.7895 ± 0.0005 Å |
| c | 72.85 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7344.5 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 170 |
| Hermann-Mauguin space group symbol | P 65 |
| Hall space group symbol | P 65 |
| Residual factor for all reflections | 0.0858 |
| Residual factor for significantly intense reflections | 0.083 |
| Weighted residual factors for significantly intense reflections | 0.2018 |
| Weighted residual factors for all reflections included in the refinement | 0.2034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.24 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4106673.cif |
| 178812 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/66. |
4106673.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106673.cif |
| 53478 | 2012-04-20 | cif/ Adding structures of 4106673 via cif-deposit CGI script. |
4106673.cif |
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Users of the data should acknowledge the original authors of the
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