Information card for entry 1573375

Structure parameters

• Formula: C22 H28 B N O7
• Calculated formula: C22 H28 B N O7
• SMILES: B1(C2=C[C@]([C@@H](O)c3ccc(N(=O)=O)cc3)(C(=O)OC)[C@@H](C2)C=C)OC(C(O1)(C)C)(C)C.B1(C2=C[C@@]([C@H](O)c3ccc(N(=O)=O)cc3)(C(=O)OC)[C@H](C2)C=C)OC(C(O1)(C)C)(C)C
• Title of publication: Strain-release enables access to carbonyl conjugated allylic diborons and alkenyl boronates having multiple contiguous stereocenters in a one-pot process.
• Authors of publication: Vyas, Het; Gangani, Ashvin J.; Mini, Aiswarya; Pathil, Melissa; Ruth, Austin; Sharma, Abhishek
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 1205 - 1215
• a: 17.4121 ± 0.0008 Å
• b: 10.4286 ± 0.0005 Å
• c: 13.1111 ± 0.0006 Å
• α: 90°
• β: 109.67 ± 0.002°
• γ: 90°
• Cell volume: 2241.84 ± 0.18 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No