Information card for entry 7119992

Structure parameters

• Formula: C27 H31 B O2 Se
• Calculated formula: C27 H31 B O2 Se
• SMILES: B1([C@H]([C@H](Cc2ccccc2)[Se]c2ccccc2)c2ccccc2)OC(C)(C)C(C)(C)O1.B1([C@@H]([C@@H](Cc2ccccc2)[Se]c2ccccc2)c2ccccc2)OC(C)(C)C(C)(C)O1
• Title of publication: Conjunctive functionalization of vinyl boronate complexes with electrophiles: a diastereoselective three-component coupling.
• Authors of publication: Armstrong, Roly J.; Sandford, Christopher; García-Ruiz, Cristina; Aggarwal, Varinder K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 36
• Pages of publication: 4922 - 4925
• a: 10.4862 ± 0.0005 Å
• b: 11.7144 ± 0.0005 Å
• c: 20.1408 ± 0.0009 Å
• α: 90°
• β: 102.032 ± 0.003°
• γ: 90°
• Cell volume: 2419.73 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No