Information card for entry 1554876

Structure parameters

• Formula: C29 H27 N2 O4.5
• Calculated formula: C29 H27 N2 O4.5
• SMILES: O=C1C(=C(c2c[nH]c3c2cccc3)C(=O)C(=C1c1c([nH]c2c1cccc2)C(C=C)(C)C)OC)OC.O
• 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: 14.3037 ± 0.0001 Å
• b: 14.0845 ± 0.0001 Å
• c: 23.7866 ± 0.0002 Å
• α: 90°
• β: 91.922 ± 0.001°
• γ: 90°
• Cell volume: 4789.36 ± 0.06 ų
• Cell temperature: 104 ± 7 K
• Ambient diffraction temperature: 104 ± 7 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: 0.0433
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No