Information card for entry 2008637

Structure parameters

• Chemical name: (3R,6S)-3-[(R)-Hydroxy-phenyl-methyl]-6-isopropyl-2,5-dimethoxy- 3,6-dihydro-pyrazine
• Formula: C16 H22 N2 O3
• Calculated formula: C16 H22 N2 O3
• SMILES: N1=C([C@H](N=C([C@@H]1C(C)C)OC)[C@@H](O)c1ccccc1)OC
• Title of publication: Bis-lactim ethers of cyclic dipeptides. 1. Compounds derived from <i>cyclo</i>(Gly-<small>L</small>-Val)
• 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: 964 - 968
• a: 8.211 ± 0.001 Å
• b: 9.254 ± 0.001 Å
• c: 20.861 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1585.1 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections: 0.1213
• Weighted residual factors for significantly intense reflections: 0.1147
• Goodness-of-fit parameter for all reflections: 1.136
• Goodness-of-fit parameter for significantly intense reflections: 1.18
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes