Information card for entry 7127456

Structure parameters

• Formula: C30 H35 B O3 Se
• Calculated formula: C30 H35 B O3 Se
• SMILES: [Se]([C@]1([C@@](C1)(c1ccc(OC)cc1)B1OC(C)(C)C(O1)(C)C)CCc1ccccc1)c1ccccc1.[Se]([C@@]1([C@](C1)(c1ccc(OC)cc1)B1OC(C)(C)C(O1)(C)C)CCc1ccccc1)c1ccccc1
• Title of publication: Synthesis of functionalized cyclopropylboronic esters based on a 1,2-metallate rearrangement of cyclopropenylboronate.
• Authors of publication: Mizoguchi, Haruki; Seriu, Masaya; Sakakura, Akira
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 99
• Pages of publication: 15545 - 15548
• a: 10.574 ± 0.002 Å
• b: 10.8402 ± 0.0014 Å
• c: 12.7623 ± 0.0014 Å
• α: 70.58 ± 0.03°
• β: 82.1 ± 0.03°
• γ: 86.46 ± 0.04°
• Cell volume: 1366.3 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No