Information card for entry 1566557

Structure parameters

• Formula: C19 H20 O8 S
• Calculated formula: C19 H20 O8 S
• SMILES: S(=O)(c1c(O)cc(OC)c(c1C(=O)OC)C(=O)c1c(O)cc(cc1OC)C)C
• 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: 8.1509 ± 0.0007 Å
• b: 10.0095 ± 0.0008 Å
• c: 12.0777 ± 0.0012 Å
• α: 106.945 ± 0.008°
• β: 90.36 ± 0.007°
• γ: 90.567 ± 0.007°
• Cell volume: 942.51 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No