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Information card for entry 1546977
Preview
| Coordinates | 1546977.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H16 N2 O S |
|---|---|
| Calculated formula | C14 H16 N2 O S |
| SMILES | S=C1N2C[C@@H](C(=O)N1Cc1ccccc1)CCC2 |
| Title of publication | Biomimetic Synthesis of Macahydantoins A and B from Lepidium meyenii, and Structure Revision of Macahydantoin B as a Class of Thiohydantoin with a 4-Methyl-hexahydropyrrolo[1,2-c]imidazole Skeleton. |
| Authors of publication | Zhou, Min; Ma, Hang-Ying; Xing, Huan-Huan; Li, Ping; Li, Gan-Peng; Geng, Hui-Chun; Hu, Qiu-Fen; Yang, Guang-Yu |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4952 - 4955 |
| a | 6.183 ± 0.0007 Å |
| b | 11.5573 ± 0.0013 Å |
| c | 17.814 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1273 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0832 |
| Residual factor for significantly intense reflections | 0.0761 |
| Weighted residual factors for significantly intense reflections | 0.1882 |
| Weighted residual factors for all reflections included in the refinement | 0.1935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546977.cif |
| 201754 | 2017-10-05 | cif/ Updating files of 1546977 Original log message: Adding full bibliography for 1546977.cif. |
1546977.cif |
| 200386 | 2017-09-09 | cif/ Adding structures of 1546977 via cif-deposit CGI script. |
1546977.cif |
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Users of the data should acknowledge the original authors of the
structural data.