Information card for entry 4128120

Structure parameters

• Formula: C31 H48 Br N O5
• Calculated formula: C31 H48 Br N O5
• SMILES: Brc1ccc(C(=O)O[C@@H]2[C@H](C[C@@H]([C@H](OC(=O)[C@@H](NC(=O)CCCCCCC2)C(C)C)[C@@H](C)CC)C)C)cc1
• Title of publication: Dysoxylactam A: A Macrocyclolipopeptide Reverses P-Glycoprotein-Mediated Multidrug Resistance in Cancer Cells.
• Authors of publication: Liu, Cui-Ping; Xie, Cheng-Ying; Zhao, Jin-Xin; Ji, Kai-Long; Lei, Xin-Xiang; Sun, Han; Lou, Li-Guang; Yue, Jian-Min
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 17
• Pages of publication: 6812 - 6816
• a: 4.9802 ± 0.0006 Å
• b: 22.13 ± 0.003 Å
• c: 28.504 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3141.5 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0987
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No