Information card for entry 4119516

Structure parameters

• Formula: C13 H11 F5 N4 O2
• Calculated formula: C13 H11 F5 N4 O2
• SMILES: Fc1c(OC(=O)N[C@@H]2[C@@H](N=N#N)CCCC2)c(F)c(F)c(F)c1F
• 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: 9.877 ± 0.002 Å
• b: 25.468 ± 0.005 Å
• c: 11.919 ± 0.002 Å
• α: 90°
• β: 100.92 ± 0.03°
• γ: 90°
• Cell volume: 2943.9 ± 1 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: 0.0549
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.8726 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No