Information card for entry 1573374

Structure parameters

• Formula: C15 H23 B O4
• Calculated formula: C15 H23 B O4
• SMILES: B1(OC(C(O1)(C)C)(C)C)C1=C[C@H](C(=O)OC)[C@@H](C1)C=C.B1(OC(C(O1)(C)C)(C)C)C1=C[C@@H](C(=O)OC)[C@H](C1)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: 9.1472 ± 0.0004 Å
• b: 9.2824 ± 0.0004 Å
• c: 9.3217 ± 0.0004 Å
• α: 97.608 ± 0.001°
• β: 94.602 ± 0.001°
• γ: 101.377 ± 0.001°
• Cell volume: 764.48 ± 0.06 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1839
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No