Information card for entry 2008640

Structure parameters

• Chemical name: (3R,6S)-3-Benzyl-6-pentafluorophenyl-methyl-2,5-dimethoxy- 3,6-dihydro-pyrazine
• Formula: C20 H17 F5 N2 O2
• Calculated formula: C20 H17 F5 N2 O2
• SMILES: N1=C([C@@H](N=C([C@H]1Cc1c(F)c(F)c(F)c(F)c1F)OC)Cc1ccccc1)OC
• Title of publication: Bis-lactim ethers of cyclic dipeptides. 2. Benzyl-substituted compounds
• Authors of publication: Bolte, Michael; Benecke, Bernd; Egert, Ernst
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 968 - 973
• a: 5.88 ± 0.001 Å
• b: 7.449 ± 0.001 Å
• c: 11.197 ± 0.001 Å
• α: 98.41 ± 0.01°
• β: 90.13 ± 0.01°
• γ: 91.97 ± 0.01°
• Cell volume: 484.86 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections: 0.1137
• Weighted residual factors for significantly intense reflections: 0.1107
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.056
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes