Information card for entry 4023391

Structure parameters

• Formula: C18 H26 N2 O4
• Calculated formula: C18 H26 N2 O4
• SMILES: O=C1N(CC[C@H](CC1)C(C)(C)C)[C@@H](CO)c1ccc(N(=O)=O)cc1.O=C1N(CC[C@@H](CC1)C(C)(C)C)[C@H](CO)c1ccc(N(=O)=O)cc1
• 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: 22.6425 ± 0.0013 Å
• b: 6.5325 ± 0.0004 Å
• c: 23.7395 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3511.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No