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Information card for entry 2022527
Preview
Coordinates | 2022527.cif |
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Structure factors | 2022527.hkl |
Original IUCr paper | HTML |
Common name | cynarine monohydrate |
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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 |
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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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