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Information card for entry 8104610
Preview
| Coordinates | 8104610.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H19 N O10 S |
|---|---|
| Calculated formula | C20 H19 N O10 S |
| Title of publication | Synthesis and crystal structure of 5-(8-((3-carboxyazetidin-1-ium-1-yl)methyl)-7-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxybenzenesulfonate monohydrate, C20H19NO10S |
| Authors of publication | Chen, Hai-Lin; Huang, Xiu-Xiang; Yao, Dong-Mei; Wang, Yan-Ping; Lu, Xiao-Bing |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 6 |
| Pages of publication | 1371 - 1373 |
| a | 8.347 ± 0.0002 Å |
| b | 9.6701 ± 0.0002 Å |
| c | 12.9523 ± 0.0003 Å |
| α | 102.413 ± 0.002° |
| β | 103.199 ± 0.002° |
| γ | 97.753 ± 0.002° |
| Cell volume | 975.26 ± 0.04 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0486 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1216 |
| Weighted residual factors for all reflections included in the refinement | 0.1244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273219 (current) | 2022-03-03 | cif/ Adding structures of 8104610 via cif-deposit CGI script. |
8104610.cif |
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Users of the data should acknowledge the original authors of the
structural data.