Information card for entry 1554879

Structure parameters

• Formula: C28.33333 H40.33333 N O9.33333
• Calculated formula: C28.3333 H40.3333 N O9.33333
• SMILES: O=C1[C@](OC(=O)[C@H](C)CC)(C(=O)C=C(OC)[C@@]1(C)CC1=C(OC)C(=C(N)[C@](C1=O)(O)C)C(=O)[C@H](C)CC)C.OC
• Title of publication: Phloroglucinol heterodimers and bis-indolyl alkaloids from the sponge-derived fungus Aspergillus sp. SCSIO 41018
• Authors of publication: Guo, Cui; Wang, Pei; Lin, Xiuping; Salendra, Limbadri; Kong, Fandong; Liao, Shengrong; Yang, Bin; Zhou, Xuefeng; Wang, Junfeng; Liu, Yonghong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 3053
• a: 8.09067 ± 0.00008 Å
• b: 25.4976 ± 0.0003 Å
• c: 41.3088 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8521.7 ± 0.15 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 4
• 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: 0.0426
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No