Information card for entry 7152014

Structure parameters

• Formula: C17 H25 N3 O2 S
• Calculated formula: C17 H25 N3 O2 S
• SMILES: C([C@H]([C@@H](CCCCC)N=N#N)C=C)S(=O)(=O)c1ccc(cc1)C.C([C@@H]([C@H](CCCCC)N=N#N)C=C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Claisen rearrangements of equilibrating allylic azides.
• Authors of publication: Craig, Donald; Harvey, John W.; O'Brien, Alexander G; White, Andrew J. P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 20
• Pages of publication: 7057 - 7061
• a: 5.48411 ± 0.00017 Å
• b: 8.0007 ± 0.0002 Å
• c: 41.2338 ± 0.0012 Å
• α: 90°
• β: 90.353 ± 0.003°
• γ: 90°
• Cell volume: 1809.17 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1493
• Residual factor for significantly intense reflections: 0.1083
• Weighted residual factors for significantly intense reflections: 0.1913
• Weighted residual factors for all reflections included in the refinement: 0.2018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No