Information card for entry 4518328

Structure parameters

• Formula: C26 H32 B0 N2 O4 S
• Calculated formula: C26 H32 B N O4 S
• SMILES: s1ccc(c1)C[C@H](B1OC(C(O1)(C)C)(C)C)[C@H]1N(C=C(C(=O)OC)C=C1)Cc1ccccc1.s1ccc(c1)C[C@@H](B1OC(C(O1)(C)C)(C)C)[C@@H]1N(C=C(C(=O)OC)C=C1)Cc1ccccc1
• Title of publication: Copper-Catalyzed Regio- and Diastereoselective Additions of Boron-Stabilized Carbanions to Heteroarenium Salts: Synthesis of Azaheterocycles Containing Contiguous Stereocenters
• Authors of publication: Nallagonda, Rajender; Karimov, Rashad R.
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 248 - 254
• a: 9.2929 ± 0.0004 Å
• b: 11.4055 ± 0.0005 Å
• c: 12.1564 ± 0.0005 Å
• α: 104.13 ± 0.001°
• β: 93.917 ± 0.001°
• γ: 90.897 ± 0.001°
• Cell volume: 1245.86 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No