Information card for entry 4516769

Structure parameters

• Common name: azide_6c
• Chemical name: azide_6c
• Formula: C45 H58 F3 N3 O4
• Calculated formula: C45 H58 F3 N3 O4
• SMILES: [C@H]1(CC[C@@]2(CC[C@]3([C@@]4(CC[C@H]5C([C@H](CC[C@@]5([C@H]4CC[C@@H]3[C@@H]12)C)OC(=O)c1ccccc1)(C)C)C)C)COC(=O)c1ccccc1)[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: 12.8744 ± 0.0007 Å
• b: 11.4434 ± 0.0007 Å
• c: 13.9437 ± 0.0008 Å
• α: 90°
• β: 107.307 ± 0.002°
• γ: 90°
• Cell volume: 1961.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No