Information card for entry 4023393

Structure parameters

• Formula: C18 H33 N O2
• Calculated formula: C18 H33 N O2
• SMILES: O=C1N(CC[C@@H](CC1)C(C)(C)C)C[C@@H](O)C1CCCCC1.O=C1N(CC[C@H](CC1)C(C)(C)C)C[C@H](O)C1CCCCC1
• 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: 15.2113 ± 0.0008 Å
• b: 11.5987 ± 0.0006 Å
• c: 9.9385 ± 0.0006 Å
• α: 90°
• β: 99.454 ± 0.001°
• γ: 90°
• Cell volume: 1729.65 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No