Information card for entry 2022527

Structure parameters

• 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 ų
• 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