Information card for entry 4516770

Structure parameters

• Common name: azide_3f
• Chemical name: azide_3f
• Formula: C15 H23 N3 O3
• Calculated formula: C15 H23 N3 O3
• SMILES: [C@@]12(CC[C@@]([C@@H]3[C@@H]2[C@H]([C@H](C(=O)O3)C)CC[C@H]1C)(C)O)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: 10.1594 ± 0.0005 Å
• b: 6.5226 ± 0.0003 Å
• c: 11.7589 ± 0.0005 Å
• α: 90°
• β: 100.773 ± 0.003°
• γ: 90°
• Cell volume: 765.48 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No