Information card for entry 1514200

Structure parameters

• Formula: C16 H19 N3 O
• Calculated formula: C16 H19 N3 O
• SMILES: O1C[C@H](n2nnc(c2[C@@H]1C(C)C)c1ccccc1)C=C.O1C[C@@H](n2nnc(c2[C@H]1C(C)C)c1ccccc1)C=C
• 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: 6.6165 ± 0.0005 Å
• b: 18.9916 ± 0.0011 Å
• c: 11.2416 ± 0.0007 Å
• α: 90°
• β: 93.587 ± 0.004°
• γ: 90°
• Cell volume: 1409.83 ± 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: 0.0522
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No