Information card for entry 1557611

Structure parameters

• Common name: [1‒9-NαC]-Linusorb B3 (Cyclolinopeptide A) dimethyl sulfoxide monosolvate
• Chemical name: 24,27-Dibenzyl-15,18-bis(butan-2-yl)-12,21-bis(2-methylpropyl)-9-(propan-2-yl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0^3,7^]tritriacontane-2,8,11,14,17,20,23,26,29-nonone dimethyl sulfoxide monosolvate
• Formula: C59 H90 N9 O10 S
• Calculated formula: C59 H90 N9 O10 S
• SMILES: [C@H]12CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.O=S(C)C
• Title of publication: [1‒9-NαC]-Linusorb B3 (Cyclolinopeptide A) dimethyl sulfoxide monosolvate
• Authors of publication: Purdy, Sarah Kendra; Spasyuk, Denis; Chitanda, Jackson Mulenga; Reaney, Martin J. T.
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 3
• Pages of publication: x200318
• a: 9.942 ± 0.002 Å
• b: 22.986 ± 0.005 Å
• c: 26.512 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6059 ± 2 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: 0.0446
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.68882 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes