Information card for entry 1503709

Structure parameters

• Formula: C18 H20 N2 O8 S2
• Calculated formula: C18 H20 N2 O8 S2
• SMILES: S1[C@@]23N(C(=O)[C@@]45S[C@@H]6C(=O)[C@H](C5)[C@H](N4C2=O)[C@@H](O)[C@H]6O)[C@H]2[C@@H](C3)C(=O)C[C@@H]1[C@@H]2O.O
• Title of publication: Diketopiperazines from the Cordyceps-colonizing fungus Epicoccum nigrum.
• Authors of publication: Guo, Huijuan; Sun, Bingda; Gao, Hao; Chen, Xulin; Liu, Shuchun; Yao, Xinsheng; Liu, Xingzhong; Che, Yongsheng
• Journal of publication: Journal of natural products
• Year of publication: 2009
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 2115 - 2119
• a: 10.861 ± 0.002 Å
• b: 6.3257 ± 0.0013 Å
• c: 13.029 ± 0.003 Å
• α: 90°
• β: 97.27 ± 0.03°
• γ: 90°
• Cell volume: 887.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0337
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No