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Information card for entry 1507663
Preview
| Coordinates | 1507663.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | (S)-ethyl 5-(4-bromophenyl)-4-((2-(t-butyl)phenyl)(hydroxy)amino) -5-oxopentanoate |
|---|---|
| Formula | C23 H28 Br N O4 |
| Calculated formula | C23 H28 Br N O4 |
| SMILES | Brc1ccc(cc1)C(=O)[C@H](CCC(=O)OCC)N(c1c(cccc1)C(C)(C)C)O |
| Title of publication | Catalytic enantioselective N-nitroso aldol reaction of γ,δ-unsaturated δ-lactones. |
| Authors of publication | Yanagisawa, Akira; Fujinami, Takeo; Oyokawa, Yu; Sugita, Takuya; Yoshida, Kazuhiro |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 2434 - 2437 |
| a | 8.9034 ± 0.0002 Å |
| b | 10.554 ± 0.0002 Å |
| c | 23.8579 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2241.84 ± 0.08 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0575 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1395 |
| Weighted residual factors for all reflections included in the refinement | 0.1411 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 1.54178 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. |
1507663.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507663.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. |
1507663.cif |
| 113506 | 2014-05-13 | cif/ Updating files of 1507663 Original log message: Adding full bibliography for 1507663.cif. |
1507663.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507663.cif |
| 59766 | 2012-06-13 | cif/ Adding structures of 1507663 via cif-deposit CGI script. |
1507663.cif |
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Users of the data should acknowledge the original authors of the
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