Information card for entry 1554776

Structure parameters

• Formula: C35 H26 N1.6 O10
• Calculated formula: C33 H26 N1.6 O10
• SMILES: Oc1c2c3c(c4c(c(=O)c3cn(CCO)c2=O)[C@@]23c5c(c(O)cc(c5C(=O)[C@H]4[C@@H]3OC(=O)C)C)C(=O)OC2)c(c1)C.c1cccnc1
• Title of publication: New duclauxamide from Penicillium manginii YIM PH30375 and structure revision of the duclauxin family.
• Authors of publication: Cao, Pei; Yang, Jing; Miao, Cui-Ping; Yan, Yijun; Ma, Ya-Tuan; Li, Xiao-Nian; Zhao, Li-Xing; Huang, Sheng-Xiong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 1146 - 1149
• a: 13.871 ± 0.0009 Å
• b: 15.1622 ± 0.0009 Å
• c: 64.627 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13592 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2965
• Residual factor for significantly intense reflections: 0.1368
• Weighted residual factors for significantly intense reflections: 0.2977
• Weighted residual factors for all reflections included in the refinement: 0.3783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No