Information card for entry 1558163

Structure parameters

• Formula: C20 H20 O8
• Calculated formula: C20 H20 O8
• SMILES: c1(c(cc(c2c1C(=O)c1cc(cc(c1C2=O)OC)OC)O)O)C(=O)CCC.O
• Title of publication: Comatulins A-E, Taurine-Conjugated Anthraquinones from the Australian Crinoid <i>Comatula rotalaria</i>.
• Authors of publication: Lum, Kah Yean; Taki, Aya C.; Gasser, Robin B.; Tietjen, Ian; Ekins, Merrick G.; White, Jonathan M.; Addison, Russell S.; Hayes, Sasha; St John, James; Davis, Rohan A.
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 1971 - 1979
• a: 9.271 ± 0.0002 Å
• b: 9.6883 ± 0.0003 Å
• c: 19.4904 ± 0.0004 Å
• α: 90°
• β: 92.098 ± 0.002°
• γ: 90°
• Cell volume: 1749.46 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2628
• Weighted residual factors for all reflections included in the refinement: 0.2739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.262
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No