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Information card for entry 4031128
Preview
| Coordinates | 4031128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H29 N O2 |
|---|---|
| Calculated formula | C25 H29 N O2 |
| SMILES | O=C(N(Cc1ccccc1)Cc1ccccc1)C1(O)C2CC3CC1CC(C2)C3 |
| 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 | 12.013 ± 0.004 Å |
| b | 12.215 ± 0.003 Å |
| c | 13.938 ± 0.004 Å |
| α | 90° |
| β | 105.871 ± 0.004° |
| γ | 90° |
| Cell volume | 1967.3 ± 1 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1163 |
| Residual factor for significantly intense reflections | 0.0682 |
| Weighted residual factors for significantly intense reflections | 0.1272 |
| Weighted residual factors for all reflections included in the refinement | 0.1526 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
4031128.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. |
4031128.cif |
| 140136 | 2015-07-05 | cif/ Updating files of 4031125, 4031126, 4031127, 4031128 Original log message: Adding full bibliography for 4031125--4031128.cif. |
4031128.cif |
| 139270 | 2015-06-17 | cif/ Adding structures of 4031128 via cif-deposit CGI script. |
4031128.cif |
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Users of the data should acknowledge the original authors of the
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