Information card for entry 4516774

Structure parameters

• Common name: azide_3i
• Chemical name: azide_3i
• Formula: C15 H25 N3 O
• Calculated formula: C15 H25 N3 O
• SMILES: [C@]1([C@H]2CC([C@@H]2CC[C@@]2([C@@H](CC1)O2)C)(C)C)(C)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: 5.8607 ± 0.0003 Å
• b: 13.4039 ± 0.0007 Å
• c: 18.8487 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1480.68 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No