Information card for entry 4508193

Structure parameters

• Common name: JMO-02
• Formula: C79 H129 F6 N13 O23
• Calculated formula: C79 H129 F6 N13 O23
• SMILES: N12[C@H](C(=O)N[C@H](CC(=O)N[C@@H](C(=O)NC[C@H](C(=O)N[C@@H](C(=O)N3[C@H](C(=O)N[C@H](CC(=O)N[C@@H](C(=O)NC[C@H](C(=O)N[C@@H](C2=O)Cc2c4c(ccc2)cccc4)C(C)C)CCC[NH3+])CC(C)C)CCC3)Cc2c3c(ccc2)cccc3)C(C)C)CCC[NH3+])CC(C)C)CCC1.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].C(=O)N(C)C.O.O.O.O.O.O.O.O
• Title of publication: Design, Synthesis, and Structural Analysis of Turn Modifiedcyclo-(αβ3αβ2α)2Peptide Derivatives toward Crystalline Hexagon-Shaped Cationic Nanochannel Assemblies
• Authors of publication: Otero, José M.; van der Knaap, Matthijs; Llamas-Saiz, Antonio L.; van Raaij, Mark J.; Amorín, Manuel; Granja, Juan R.; Filippov, Dmitri V.; van der Marel, Gijsbert A.; Overkleeft, Herman S.; Overhand, Mark
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 4355
• a: 11.602 ± 0.003 Å
• b: 34.227 ± 0.008 Å
• c: 11.908 ± 0.003 Å
• α: 90°
• β: 106.473 ± 0.002°
• γ: 90°
• Cell volume: 4535 ± 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: 0.0557
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No