Information card for entry 2231591

Structure parameters

• Common name: <i>cyclo</i>-(Metsulfone-Leu-Ile-Pro-Pro-Phe-Phe-Val-Ile)
• Chemical name: Cyclolinopeptide K butanol disolvate monohydrate
• Formula: C64 H105 N9 O14 S
• Calculated formula: C64 H105 N9 O14 S
• SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCS(=O)(=O)C)CC(C)C)[C@H](CC)C)CCC2)C(C)C)C.CCCCO.CCCCO.O
• Title of publication: Cyclolinopeptide K butanol disolvate monohydrate
• Authors of publication: Jadhav, Pramodkumar; Schatte, Gabriele; Labiuk, Shaunivan; Burnett, Peta-Gaye; Li, Bonnie; Okinyo-Owiti, Denis; Reaney, Martin; Grochulski, Pawel; Fodje, Michel; Sammynaiken, Ramaswami
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2360 - o2361
• a: 11.402 ± 0.009 Å
• b: 23.521 ± 0.009 Å
• c: 25.44 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6823 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0414
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.68878 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes