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Information card for entry 1507844
Preview
| Coordinates | 1507844.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (S)-methyl-2-[(R)-3-hydroxy-2-oxo-1-tritylindolin-3-yl]propanoate |
|---|---|
| Formula | C31 H27 N O4 |
| Calculated formula | C31 H27 N O4 |
| SMILES | O=C1N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2[C@]1(O)[C@@H](C(=O)OC)C.O=C1N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2[C@@]1(O)[C@H](C(=O)OC)C |
| Title of publication | Acetylphosphonate as a surrogate of acetate or acetamide in organocatalyzed enantioselective aldol reactions. |
| Authors of publication | Guang, Jie; Guo, Qunsheng; Zhao, John Cong-Gui |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 3174 - 3177 |
| a | 10.1912 ± 0.0012 Å |
| b | 15.9298 ± 0.0019 Å |
| c | 14.5217 ± 0.0016 Å |
| α | 90° |
| β | 92.185 ± 0.007° |
| γ | 90° |
| Cell volume | 2355.8 ± 0.5 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.083 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1094 |
| Weighted residual factors for all reflections included in the refinement | 0.1197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1507844.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. |
1507844.cif |
| 113532 | 2014-05-12 | cif/ Updating files of 1507843, 1507844 Original log message: Adding full bibliography for 1507843--1507844.cif. |
1507844.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507844.cif |
| 62330 | 2012-07-07 | cif/ Adding structures of 1507844 via cif-deposit CGI script. |
1507844.cif |
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