Information card for entry 7248265

Structure parameters

• Formula: C46 H68 N8 O8
• Calculated formula: C46 H68 N8 O8
• SMILES: CC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)/C=C/C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)CCC(=O)NC(C)(C)C(=O)N
• 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: 33.21 ± 0.05 Å
• b: 10.16 ± 0.013 Å
• c: 16.17 ± 0.02 Å
• α: 90°
• β: 112.22 ± 0.03°
• γ: 90°
• Cell volume: 5051 ± 12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.2183
• Residual factor for significantly intense reflections: 0.1038
• Weighted residual factors for significantly intense reflections: 0.2341
• Weighted residual factors for all reflections included in the refinement: 0.3234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No