Information card for entry 4118003

Structure parameters

• Common name: DIMAC
• Chemical name: bertozzi05
• Formula: C13 H19 N O5
• Calculated formula: C13 H19 N O5
• SMILES: C1[C@@H]([C@H](C#CCCN1C(=O)CCC(=O)O)OC)OC
• Title of publication: Reactivity of Biarylazacyclooctynones in Copper-Free Click Chemistry
• Authors of publication: Chelsea G. Gordon; Joel L. Mackey; John C. Jewett; Ellen M. Sletten; K. N. Houk; Carolyn R. Bertozzi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9199 - 9208
• a: 5.5553 ± 0.0002 Å
• b: 8.3543 ± 0.0003 Å
• c: 14.6808 ± 0.0004 Å
• α: 90°
• β: 95.758 ± 0.002°
• γ: 90°
• Cell volume: 677.91 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No