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Information card for entry 1545781
Preview
| Coordinates | 1545781.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H21 N O4 S |
|---|---|
| Calculated formula | C14 H21 N O4 S |
| SMILES | S(C(=O)C)[C@H](/C=C(C(=O)N1[C@@H](C(C)C)COC1=O)/C)C |
| Title of publication | Remote Asymmetric Bromination Reaction with Vinylketene Silyl N,O-Acetal and Its Application to Total Synthesis of Pellasoren A. |
| Authors of publication | Sekiya, Shinji; Okumura, Mao; Kubota, Kei; Nakamura, Tatsuya; Sekine, Daisuke; Hosokawa, Seijiro |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 9 |
| Pages of publication | 2394 - 2397 |
| a | 14.811 ± 0.006 Å |
| b | 5.342 ± 0.002 Å |
| c | 19.823 ± 0.007 Å |
| α | 90° |
| β | 99.03 ± 0.02° |
| γ | 90° |
| Cell volume | 1549 ± 1 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | I 1 2 1 |
| Hall space group symbol | I 2y |
| Residual factor for all reflections | 0.1313 |
| Residual factor for significantly intense reflections | 0.0866 |
| Weighted residual factors for significantly intense reflections | 0.2023 |
| Weighted residual factors for all reflections included in the refinement | 0.2479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71075 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. |
1545781.cif |
| 197492 | 2017-06-05 | cif/ Updating files of 1545781, 1545782 Original log message: Adding full bibliography for 1545781--1545782.cif. |
1545781.cif |
| 195674 | 2017-04-22 | cif/ Adding structures of 1545781 via cif-deposit CGI script. |
1545781.cif |
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Users of the data should acknowledge the original authors of the
structural data.