Information card for entry 1557055

Structure parameters

• Formula: C20 H21 B Cl2 O2
• Calculated formula: C20 H21 B Cl2 O2
• SMILES: Clc1ccc(/C=C(/B2OC(C(O2)(C)C)(C)C)c2ccc(Cl)cc2)cc1
• Title of publication: Hydroboration of internal alkynes catalyzed by FeH(CO)(NO)(PPh3)2: a case of boron-source controlled regioselectivity
• Authors of publication: Rami, Fabian; Bächtle, Franziska; Plietker, Bernd
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 1492 - 1497
• a: 27.001 ± 0.0012 Å
• b: 6.0841 ± 0.0003 Å
• c: 25.1455 ± 0.0011 Å
• α: 90°
• β: 108.298 ± 0.002°
• γ: 90°
• Cell volume: 3922 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No