Information card for entry 1544527

Structure parameters

• Common name: Cyclolinopeptide acetonitrile disolvate
• Chemical name: Cyclo-(prolyl-prolyl-phenylalanyl-phenylalanyl-leucyl-isoleucyl-isoleucylleucyl-valyl) acetonitrile disolvate
• Formula: C61 H91 N11 O9
• Calculated formula: C61 H91 N11 O9
• SMILES: O=C1N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]12)C(C)C)CC(C)C)[C@H](CC)C)[C@H](CC)C)CC(C)C)Cc1ccccc1)Cc1ccccc1.C(#N)C.C(#N)C
• Title of publication: [1‒9-NαC]-Linusorb B3 (cyclolinopeptide A) acetonitrile disolvate
• Authors of publication: Chitanda, Jackson Mulenga; Zhu, Jianfeng; Mausberg, Philip; Burnett, Peta-Gaye Gillian; Reaney, Martin J. T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161706
• a: 9.6524 ± 0.0006 Å
• b: 22.6947 ± 0.0013 Å
• c: 29.0945 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6373.4 ± 0.7 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: 0.0811
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes