Information card for entry 7248266

Structure parameters

• Formula: C65 H120 N12 O13
• Calculated formula: C65 H120 N12 O13
• SMILES: CC(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)CCC(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)CCC(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)CCC(=O)NC(C)(C)C(=O)N.OC
• Title of publication: Crystal structure analysis of helix–turn–helix type motifs in α,γ-hybrid peptides
• Authors of publication: Nalawade, Sachin A.; Kumar, Mothukuri Ganesh; Puneeth Kumar, DRGKoppalu R.; Singh, Manjeet; Dey, Sanjit; Gopi, Hosahudya N.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 913 - 917
• a: 14.637 ± 0.008 Å
• b: 19.378 ± 0.009 Å
• c: 16.197 ± 0.007 Å
• α: 90°
• β: 104.947 ± 0.016°
• γ: 90°
• Cell volume: 4439 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No