Information card for entry 1557938

Structure parameters

• Formula: C17 H19 N3 O3 S2
• Calculated formula: C17 H19 N3 O3 S2
• SMILES: S1S[C@@]2(N(C(=O)[C@]1(NC2=O)[C@@H](O)c1c2c([nH]c1)cccc2)C)C(C)C
• Title of publication: Phaeosphaones: Tyrosinase Inhibitory Thiodiketopiperazines from an Endophytic Phaeosphaeria fuckelii
• Authors of publication: Zhai, Yi-Jie; Huo, Guang-Ming; Zhang, Qiang; Li, Ding; Wang, Da-Cheng; Qi, Jian-Zhao; Han, Wen-Bo; Gao, Jin-Ming
• Journal of publication: Journal of Natural Products
• Year of publication: 2020
• a: 6.2397 ± 0.0005 Å
• b: 10.6635 ± 0.001 Å
• c: 12.6809 ± 0.0011 Å
• α: 90°
• β: 93.931 ± 0.005°
• γ: 90°
• Cell volume: 841.76 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No