Information card for entry 2233239

Structure parameters

• Common name: <i>cyclo</i>-(Met-Leu-Ile-Pro-Pro-Phe-Phe-Val-Ile)
• Chemical name: Cyclolinopeptide B methanol trisolvate
• Formula: C59 H95 N9 O12 S
• Calculated formula: C59 H95 N9 O12 S
• SMILES: S(CC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)[C@@H](C)CC)CCC3)CCC2)Cc1ccccc1)Cc1ccccc1)C(C)C)[C@@H](C)CC)C.OC.OC.OC
• Title of publication: Cyclolinopeptide B methanol trisolvate
• Authors of publication: Schatte, Gabriele; Labiuk, Shaunivan; Li, Bonnie; Burnett, Peta-Gaye; Reaney, Martin; Grochulski, Pawel; Fodje, Michel; Yang, Jian; Sammynaiken, Ramaswami
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o50 - o51
• a: 10.374 ± 0.002 Å
• b: 19.624 ± 0.004 Å
• c: 15.576 ± 0.004 Å
• α: 90°
• β: 100.065 ± 0.0013°
• γ: 90°
• Cell volume: 3122.1 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.68878 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes