Information card for entry 4132011

Structure parameters

• Formula: C17 H21 I N2 O7
• Calculated formula: C17 H21 I N2 O7
• SMILES: I[C@@H]1CC[C@@](O)([C@@H](C1(C)C)COC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C.I[C@H]1CC[C@](O)([C@H](C1(C)C)COC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C
• Title of publication: NXS, Morpholine, and HFIP: The Ideal Combination for Biomimetic Haliranium-Induced Polyene Cyclizations.
• Authors of publication: Arnold, Andreas M.; Pöthig, Alexander; Drees, Markus; Gulder, Tanja
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 12
• Pages of publication: 4344 - 4353
• a: 18.1478 ± 0.0007 Å
• b: 6.6216 ± 0.0003 Å
• c: 17.9704 ± 0.0007 Å
• α: 90°
• β: 114.684 ± 0.002°
• γ: 90°
• Cell volume: 1962.14 ± 0.14 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No