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Information card for entry 4031126
Preview
| Coordinates | 4031126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H25 N O S |
|---|---|
| Calculated formula | C24 H25 N O S |
| SMILES | S=C(N(Cc1ccccc1)Cc1ccccc1)[C@@H](O)[C@H](C)c1ccccc1.S=C(N(Cc1ccccc1)Cc1ccccc1)[C@H](O)[C@@H](C)c1ccccc1 |
| Title of publication | α-Hydroxy and α-Oxo Selenoamides: Synthesis via Nucleophilic Selenocarbamoylation of Carbonyl Compounds and Characterization. |
| Authors of publication | Murai, Toshiaki; Mizutani, Tomohiko; Ebihara, Masahiro; Maruyama, Toshifumi |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 13 |
| Pages of publication | 6903 - 6907 |
| a | 9.993 ± 0.003 Å |
| b | 8.339 ± 0.003 Å |
| c | 24.66 ± 0.008 Å |
| α | 90° |
| β | 91.37 ± 0.004° |
| γ | 90° |
| Cell volume | 2054.4 ± 1.2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1232 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.1606 |
| Weighted residual factors for all reflections included in the refinement | 0.2127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031126.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4031126.cif |
| 140136 | 2015-07-05 | cif/ Updating files of 4031125, 4031126, 4031127, 4031128 Original log message: Adding full bibliography for 4031125--4031128.cif. |
4031126.cif |
| 139268 | 2015-06-17 | cif/ Adding structures of 4031126 via cif-deposit CGI script. |
4031126.cif |
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Users of the data should acknowledge the original authors of the
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