Information card for entry 1517382

Structure parameters

• Formula: C19 H20 N2 O7 S2
• Calculated formula: C19 H20 N2 O7 S2
• SMILES: N12C(=O)[C@]34N(C(=O)[C@]1(SS3)C[C@@H]1[C@H]2[C@@H](O)[C@@H](OC)CC1=O)[C@H]1[C@H](C4)C(=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: 7.2595 ± 0.0007 Å
• b: 7.5636 ± 0.0005 Å
• c: 36.246 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1990.2 ± 0.3 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: 0.098
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No