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Information card for entry 1501911
Preview
| Coordinates | 1501911.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H26 N4 O5 |
|---|---|
| Calculated formula | C23 H26 N4 O5 |
| SMILES | CCOC(=O)N([C@]1(Cc2ccccc2)C(=NN(C1=O)c1ccccc1)C)NC(=O)OCC |
| Title of publication | Asymmetric α-amination of 4-substituted pyrazolones catalyzed by a chiral Gd(OTf)3/N,N'-dioxide complex: highly enantioselective synthesis of 4-amino-5-pyrazolone derivatives. |
| Authors of publication | Yang, Zhigang; Wang, Zhen; Bai, Sha; Liu, Xiaohua; Lin, Lili; Feng, Xiaoming |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 4 |
| Pages of publication | 596 - 599 |
| a | 17.639 ± 0.003 Å |
| b | 13.026 ± 0.002 Å |
| c | 12.1899 ± 0.0018 Å |
| α | 90° |
| β | 122.269 ± 0.009° |
| γ | 90° |
| Cell volume | 2368.2 ± 0.7 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0697 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1262 |
| Weighted residual factors for all reflections included in the refinement | 0.1316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| 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. |
1501911.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. |
1501911.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501911.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501911.cif |
| 35253 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501911 via cif-deposit CGI script. |
1501911.cif |
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