Information card for entry 7228500

Structure parameters

• Formula: C16 H16 O6
• Calculated formula: C16 H16 O6
• SMILES: o1c2c(c(OC)cc(OC)c2ccc1=O)[C@@H]1OC[C@]2(O[C@@H]12)C.o1c2c(ccc1=O)c(OC)cc(OC)c2[C@H]1OC[C@@]2(O[C@H]12)C
• Title of publication: New prenylated coumarins from the stems of Toddalia asiatica
• Authors of publication: Li, Wei; Zhang, Jun-Sheng; Huang, Jia-Luo; Jiang, Min-Hong; Xu, You-Kai; Ahmed, Abrar; Yin, Sheng; Tang, Gui-Hua
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 49
• Pages of publication: 31061
• a: 8.9452 ± 0.0001 Å
• b: 7.6683 ± 0.0001 Å
• c: 19.8154 ± 0.0001 Å
• α: 90°
• β: 91.4239 ± 0.0007°
• γ: 90°
• Cell volume: 1358.81 ± 0.02 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0627
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No