Information card for entry 1517383

Structure parameters

• Formula: C18 H20 N2 O6 S2
• Calculated formula: C18 H20 N2 O6 S2
• SMILES: S1S[C@@]23N(C(=O)[C@@]41N(C2=O)[C@H]1[C@H](C4)[C@@H](O)C=C[C@@H]1O)[C@H]1[C@H](C3)[C@@H](O)C=C[C@@H]1O
• Title of publication: Brocazines A-F, Cytotoxic Bisthiodiketopiperazine Derivatives from Penicillium brocae MA-231, an Endophytic Fungus Derived from the Marine Mangrove Plant Avicennia marina.
• Authors of publication: Meng, Ling-Hong; Li, Xiao-Ming; Lv, Cui-Ting; Huang, Cai-Guo; Wang, Bin-Gui
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 8
• Pages of publication: 1921
• a: 16.7824 ± 0.0011 Å
• b: 8.1768 ± 0.0004 Å
• c: 7.5091 ± 0.0003 Å
• α: 90°
• β: 107.502 ± 0.002°
• γ: 90°
• Cell volume: 982.74 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No