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Information card for entry 2022527
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| Coordinates | 2022527.cif |
|---|---|
| Structure factors | 2022527.hkl |
| Original IUCr paper | HTML |
| Common name | cynarine monohydrate |
|---|---|
| Chemical name | 1,3-Bis{[(<i>E</i>)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxycyclohexane-1-carboxylic acid monohydrate |
| Formula | C25 H26 O13 |
| Calculated formula | C25 H26 O13 |
| Title of publication | Cynarine monohydrate from synchrotron powder X-ray diffraction data |
| Authors of publication | Kaduk, James A.; Boaz, Nicholas C.; Markun, Emma L.; Gindhart, Amy M.; Blanton, Thomas N. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 13.88124 ± 0.00012 Å |
| b | 15.36081 ± 0.00004 Å |
| c | 5.59335 ± 0.00002 Å |
| α | 90° |
| β | 94.9763 ± 0.0004° |
| γ | 90° |
| Cell volume | 1188.16 ± 0.012 Å3 |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Weighted residual factors for significantly intense reflections | 0.07197 |
| Goodness-of-fit parameter for all reflections | 1.226 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.45815 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272244 (current) | 2022-01-26 | cif/ hkl/ Adding structures of 2022527, 2022528 via cif-deposit CGI script. |
2022527.cif 2022527.hkl |
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