Information card for entry 1566555

Structure parameters

• Formula: C21 H22 O8 S
• Calculated formula: C21 H22 O8 S
• SMILES: S1CC(Oc2cc(OC)c(c(c12)C(=O)OC)C(=O)c1c(O)cc(cc1OC)C)OC
• Title of publication: Sulfur-Containing Phenolic Compounds from the Cave Soil-Derived <i>Aspergillus fumigatus</i> GZWMJZ-152.
• Authors of publication: Xu, Yanchao; Liu, Wen; Wu, Dan; He, Wenwen; Zuo, Mingxing; Wang, Dongyang; Fu, Peng; Wang, Liping; Zhu, Weiming
• Journal of publication: Journal of natural products
• Year of publication: 2022
• Journal volume: 85
• Journal issue: 2
• Pages of publication: 433 - 440
• a: 9.3577 ± 0.0008 Å
• b: 25.184 ± 0.002 Å
• c: 9.0558 ± 0.0009 Å
• α: 90°
• β: 96.873 ± 0.009°
• γ: 90°
• Cell volume: 2118.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0794
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No