Information card for entry 1555829

Structure parameters

• Formula: C18 H14 N2 O4
• Calculated formula: C18 H14 N2 O4
• SMILES: N1C(=O)C2(NC(=O)C\1=C\c1c(O)cccc1)Oc1c(C2)cccc1
• Title of publication: Three Diketopiperazine Alkaloids with Spirocyclic Skeletons and One Bisthiodiketopiperazine Derivative from the Mangrove-Derived Endophytic Fungus Penicillium brocae MA-231.
• Authors of publication: Meng, Ling-Hong; Wang, Chen-Yin; Mándi, Attila; Li, Xiao-Ming; Hu, Xue-Yi; Kassack, Matthias U.; Kurtán, Tibor; Wang, Bin-Gui
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 5304 - 5307
• a: 5.5545 ± 0.0008 Å
• b: 22.3478 ± 0.0018 Å
• c: 25.462 ± 0.003 Å
• α: 90°
• β: 94.477 ± 0.001°
• γ: 90°
• Cell volume: 3151 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No