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Information card for entry 4038335
Preview
| Coordinates | 4038335.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H19 N O3 S |
|---|---|
| Calculated formula | C23 H19 N O3 S |
| Title of publication | Application of Pyridinium 1,4-Zwitterionic Thiolates: Synthesis of Benzopyridothiazepines and Benzothiophenes. |
| Authors of publication | Cheng, Bin; Li, Yuntong; Wang, Taimin; Zhang, Xinping; Li, Hui; He, YiXuan; Li, Yun; Zhai, Hongbin |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 10.9495 ± 0.0013 Å |
| b | 10.4491 ± 0.001 Å |
| c | 17.3052 ± 0.0017 Å |
| α | 90° |
| β | 94.99 ± 0.011° |
| γ | 90° |
| Cell volume | 1972.4 ± 0.4 Å3 |
| Cell temperature | 286 ± 4 K |
| Ambient diffraction temperature | 286 ± 4 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1104 |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.1582 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251867 (current) | 2020-05-07 | cif/ Adding structures of 4038335 via cif-deposit CGI script. |
4038335.cif |
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Users of the data should acknowledge the original authors of the
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