Information card for entry 4119514

Structure parameters

• Formula: C54.5 H63.75 F3 N12 O8.5
• Calculated formula: C54.5 H63.75 F3 N12 O8.25
• SMILES: O=C(N[C@H](CNC(=O)NC[C@H](NC(=O)N[C@H](CNC(=O)N[C@H](CNC(=O)NC)Cc1ccccc1)Cc1ccccc1)C)Cc1ccccc1)NC[C@@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)Cc1ccccc1.OC.CO.O
• Title of publication: Helix-Forming Propensity of Aliphatic Urea Oligomers Incorporating Noncanonical Residue Substitution Patterns
• Authors of publication: Nagendar Pendem; Céline Douat; Paul Claudon; Michel Laguerre; Sabine Castano; Bernard Desbat; Dominique Cavagnat; Eric Ennifar; Brice Kauffmann; Gilles Guichard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4884 - 4892
• a: 22.104 ± 0.004 Å
• b: 25.028 ± 0.005 Å
• c: 23.517 ± 0.005 Å
• α: 90°
• β: 117.49 ± 0.03°
• γ: 90°
• Cell volume: 11541 ± 5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.1433
• Residual factor for significantly intense reflections: 0.1005
• Weighted residual factors for significantly intense reflections: 0.2672
• Weighted residual factors for all reflections included in the refinement: 0.321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No