Information card for entry 4037541

Structure parameters

• Formula: C36 H57 N5 O7
• Calculated formula: C36 H57 N5 O7
• SMILES: N1[C@@H](Cc2ccccc2)C(=O)O[C@@H](CC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C1=O)C)CC(C)C)C(C)C)[C@@H](C)CCCCCC
• Title of publication: Integrating Molecular Networking and ¹H NMR To Target the Isolation of Chrysogeamides from a Library of Marine-Derived Penicillium Fungi.
• Authors of publication: Hou, Xue-Mei; Li, Yue-Ying; Shi, Yun-Wei; Fang, Yao-Wei; Chao, Rong; Gu, Yu-Cheng; Wang, Chang-Yun; Shao, Chang-Lun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 3
• Pages of publication: 1228 - 1237
• a: 26.18193 ± 0.00018 Å
• b: 9.22358 ± 0.00007 Å
• c: 16.79917 ± 0.00011 Å
• α: 90°
• β: 107.151 ± 0.0007°
• γ: 90°
• Cell volume: 3876.44 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 0.748
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No