Information card for entry 1566556

Structure parameters

• Formula: C9 H9 N O3 S
• Calculated formula: C9 H9 N O3 S
• SMILES: s1cnc2c1c(c(O)c(O)c2OC)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: 8.2204 ± 0.0007 Å
• b: 8.5993 ± 0.0007 Å
• c: 13.4964 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 954.06 ± 0.14 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No