Information card for entry 2008634

Structure parameters

• Chemical name: (3R,6S,1'R)-3-(1-Naphth-1-yl-2-nitro-ethyl)-6-isopropyl-2,5- dimethoxy-3,6-dihydro-pyrazine
• Formula: C21 H25 N3 O4
• Calculated formula: C21 H25 N3 O4
• SMILES: N1=C([C@H](N=C([C@@H]1C(C)C)OC)[C@H](c1cccc2ccccc12)CN(=O)=O)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: 7.888 ± 0.001 Å
• b: 8.643 ± 0.001 Å
• c: 29.832 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2033.8 ± 0.4 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: 0.0358
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes