Information card for entry 4023477

Structure parameters

• Formula: C25 H26 F3 N3 O5
• Calculated formula: C25 H26 F3 N3 O5
• SMILES: N1([C@@H](C=C[C@H]1C(=O)N1CCCCC1)c1ccc2OCOc2c1)c1[nH+]c(ccc1)C.C(C(=O)[O-])(F)(F)F.N1([C@H](C=C[C@@H]1C(=O)N1CCCCC1)c1ccc2OCOc2c1)c1[nH+]c(ccc1)C.C(C(=O)[O-])(F)(F)F
• Title of publication: Evolution of Natural Product Scaffolds by Acyl- and Arylnitroso Hetero-Diels-Alder Reactions: New Chemistry on Piperine
• Authors of publication: Viktor Krchňák; Katherine R. Waring; Bruce C. Noll; Ute Moellmann; Hans-Martin Dahse; Marvin J. Miller
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4559 - 4567
• a: 9.7374 ± 0.0006 Å
• b: 10.9885 ± 0.0007 Å
• c: 11.9183 ± 0.0008 Å
• α: 79.199 ± 0.003°
• β: 70.316 ± 0.003°
• γ: 77.971 ± 0.003°
• Cell volume: 1164.82 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No