Information card for entry 2222847

Structure parameters

• Common name: <i>cyclo</i>-(Pro-Pro-Phe-Phe-Leu-Ile-Ile-Leu-Val)
• Chemical name: Cyclolinopeptide A methanol solvate
• Formula: C58 H89 N9 O10
• Calculated formula: C58 H89 N9 O10
• SMILES: O=C1N2[C@@H](CCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N2[C@H]1CCC2)[C@@H](C)CC.OC
• Title of publication: Cyclolinopeptide A methanol solvate
• Authors of publication: Quail, J. Wilson; Shen, J.; Reaney, M. J. T.; Sammynaiken, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1913 - o1914
• a: 9.865 ± 0.0004 Å
• b: 22.6135 ± 0.0005 Å
• c: 26.5723 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5927.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0975
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes