Information card for entry 1505233

Structure parameters

• Formula: C18 H20 N2 O7 S3
• Calculated formula: C18 H20 N2 O7 S3
• SMILES: S1[C@@]23N([C@H]4[C@@H](C3)C(=O)C[C@@H]1[C@@H]4O)C(=O)[C@@]13SS[C@@H]4CC(=O)[C@H](C3)[C@H](N1C2=O)[C@H]4O.O
• Title of publication: Epicoccins A-D, epipolythiodioxopiperazines from a Cordyceps-colonizing isolate of Epicoccum nigrum.
• Authors of publication: Zhang, Yonggang; Liu, Shuchun; Che, Yongsheng; Liu, Xingzhong
• Journal of publication: Journal of natural products
• Year of publication: 2007
• Journal volume: 70
• Journal issue: 9
• Pages of publication: 1522 - 1525
• a: 7.5523 ± 0.0012 Å
• b: 11.1218 ± 0.0014 Å
• c: 22.853 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1919.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0414
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No