Information card for entry 1514204

Structure parameters

• Formula: C22 H31 N3 O2
• Calculated formula: C22 H31 N3 O2
• SMILES: O[C@@]12[C@@H](C[C@@H](n3nnc(c23)c2ccccc2)C=C)C(CCC1)(C)C.OCC.O[C@]12[C@H](C[C@H](n3nnc(c23)c2ccccc2)C=C)C(CCC1)(C)C.OCC
• Title of publication: A concomitant allylic azide rearrangement/intramolecular azide-alkyne cycloaddition sequence.
• Authors of publication: Vekariya, Rakesh H; Liu, Ruzhang; Aubé, Jeffrey
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 1844 - 1847
• a: 9.2253 ± 0.0003 Å
• b: 10.5676 ± 0.0003 Å
• c: 21.0165 ± 0.0006 Å
• α: 90°
• β: 97.559 ± 0.001°
• γ: 90°
• Cell volume: 2031.08 ± 0.11 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: 0.0336
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No