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Information card for entry 1504947
Preview
| Coordinates | 1504947.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H34 Br2 N2 O5 |
|---|---|
| Calculated formula | C31 H34 Br2 N2 O5 |
| SMILES | Brc1ccc([C@H]2N([C@@H](C(N2)(C(=O)OCC)C(=O)OCC)c2ccc(Br)cc2)c2ccc(OC(C)(C)C)cc2)cc1.Brc1ccc([C@@H]2N([C@H](C(N2)(C(=O)OCC)C(=O)OCC)c2ccc(Br)cc2)c2ccc(OC(C)(C)C)cc2)cc1 |
| Title of publication | Direct assembly of aldehydes, amino esters, and anilines into chiral imidazolidines via Brønsted acid catalyzed asymmetric 1,3-dipolar cycloadditions. |
| Authors of publication | Liu, Wei-Jun; Chen, Xiao-Hua; Gong, Liu-Zhu |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 23 |
| Pages of publication | 5357 - 5360 |
| a | 10.21 ± 0.005 Å |
| b | 11.46 ± 0.005 Å |
| c | 14.841 ± 0.005 Å |
| α | 68.134 ± 0.005° |
| β | 73.279 ± 0.005° |
| γ | 82.921 ± 0.005° |
| Cell volume | 1543.2 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.0972 |
| Weighted residual factors for all reflections included in the refinement | 0.0978 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1504947.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. |
1504947.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504947.cif |
| 42489 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504947 via cif-deposit CGI script. |
1504947.cif |
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