Information card for entry 2008639

Structure parameters

• Chemical name: (3S,6S)-3,6-Dibenzyl-2,5-dimethoxy-3,6-dihydro-pyrazine
• Formula: C20 H22 N2 O2
• Calculated formula: C20 H22 N2 O2
• SMILES: N1=C([C@@H](N=C([C@@H]1Cc1ccccc1)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: 10.998 ± 0.001 Å
• b: 11.513 ± 0.001 Å
• c: 14.464 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1831.4 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections: 0.1032
• Weighted residual factors for significantly intense reflections: 0.0971
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for significantly intense reflections: 1.121
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes