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Information card for entry 7230567
Preview
| Coordinates | 7230567.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | rac-1-benzyl-3-bromo-4-[(4-bromophenyl)sulfanyl]-5-hydroxy-1,5-dihydro-2H-pyrrol-2-one |
|---|---|
| Formula | C17 H13 Br2 N O2 S |
| Calculated formula | C17 H13 Br2 N O2 S |
| Title of publication | “Doubly enantiophobic” behavior during crystallization of racemic 1,5-dihydro-2H-pyrrol-2-one thioether |
| Authors of publication | Lodochnikova, Olga A.; Zaripova, Aigul R.; Fayzullin, Robert R.; Samigullina, Aida I.; Vandyukova, Irina I.; Potapova, Lubov N.; Kurbangalieva, Almira R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 23 |
| Pages of publication | 3218 |
| a | 9.643 ± 0.002 Å |
| b | 9.643 ± 0.002 Å |
| c | 32.282 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2599.7 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 170 |
| Hermann-Mauguin space group symbol | P 65 |
| Hall space group symbol | P 65 |
| Residual factor for all reflections | 0.061 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.1174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230567.cif |
| 229109 | 2019-11-17 | cif/ Updating files of 7230567, 7230568 Original log message: Adding full bibliography for 7230567--7230568.cif. |
7230567.cif |
| 207485 | 2018-04-26 | cif/ Adding structures of 7230567, 7230568 via cif-deposit CGI script. |
7230567.cif |
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Users of the data should acknowledge the original authors of the
structural data.