Information card for entry 4126190

Structure parameters

• Formula: C17 H10 N3 O2
• Calculated formula: C17 H19 N3 O2
• SMILES: c1(ccccc1)[C@@](O)([C@H](O)[C@@](N=N#N)(c1ccccc1)C)C.O[C@@](c1ccccc1)([C@@H](O)[C@](N=N#N)(c1ccccc1)C)C
• Title of publication: Dynamic Kinetic Resolution of Allylic Azides via Asymmetric Dihydroxylation.
• Authors of publication: Ott, Amy A.; Goshey, Charles S.; Topczewski, Joseph J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 23
• Pages of publication: 7737 - 7740
• a: 5.9182 ± 0.0012 Å
• b: 11.437 ± 0.002 Å
• c: 23.063 ± 0.005 Å
• α: 84.78 ± 0.03°
• β: 89.98 ± 0.03°
• γ: 74.96 ± 0.03°
• Cell volume: 1500.9 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No