Information card for entry 4023389

Structure parameters

• Formula: C20 H30 F N O2
• Calculated formula: C20 H30 F N O2
• SMILES: [C@@](CN1CC[C@@H](CCC1=O)C(C)(C)C)(C)(CO)c1ccc(cc1)F.[C@](CN1CC[C@H](CCC1=O)C(C)(C)C)(C)(CO)c1ccc(cc1)F
• Title of publication: Nonbonded, Attractive Cation-π Interactions in Azide-Mediated Asymmetric Ring Expansion Reactions
• Authors of publication: Christopher E. Katz; Timothy Ribelin; Donna Withrow; Yashar Basseri; Anna K. Manukyan; Amy Bermudez; Christian G Nuera; Victor W. Day; Douglas R. Powell; Jennifer L. Poutsma; Jeffrey Aubé
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3318 - 3327
• a: 21.9058 ± 0.001 Å
• b: 6.7373 ± 0.0003 Å
• c: 12.531 ± 0.0006 Å
• α: 90°
• β: 98.393 ± 0.002°
• γ: 90°
• Cell volume: 1829.59 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0544
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No