Information card for entry 4516767

Structure parameters

• Common name: azide_6b
• Chemical name: azide_6b
• Formula: C16 H16 F3 N3 O6
• Calculated formula: C16 H16 F3 N3 O6
• SMILES: [C@@H]1([C@H]2[C@@]3(C[C@@H]4[C@@]5(C(=O)O[C@H]([C@@H]1OC2=O)[C@]35C)O4)O)[C@](C)(CC(F)(F)F)N=N#N
• Title of publication: Late Stage Azidation of Complex Molecules.
• Authors of publication: Karimov, Rashad R.; Sharma, Ankit; Hartwig, John F.
• Journal of publication: ACS central science
• Year of publication: 2016
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 715 - 724
• a: 17.5978 ± 0.0005 Å
• b: 17.5978 ± 0.0005 Å
• c: 10.1363 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2718.48 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No