Information card for entry 1517839

Structure parameters

• Formula: C39 H52 N6 O10
• Calculated formula: C39 H52 N6 O10
• SMILES: O=C1N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C[C@@H](C[C@H]2C(=O)OC[C@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccccc2)C(=O)N2CCC[C@@H]12)C.OC
• Title of publication: Total Synthesis and Antibacterial Testing of the A54556 Cyclic Acyldepsipeptides Isolated from Streptomyces hawaiiensis.
• Authors of publication: Goodreid, Jordan D.; Wong, Keith; Leung, Elisa; McCaw, Shannon E.; Gray-Owen, Scott D; Lough, Alan; Houry, Walid A.; Batey, Robert A.
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 10
• Pages of publication: 2170 - 2181
• a: 11.559 ± 0.002 Å
• b: 15.64 ± 0.003 Å
• c: 21.53 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3892.3 ± 1.2 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.0336
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No