Information card for entry 1550519

Structure parameters

• Common name: NCL830
• Formula: C26 H34 B N O4 S
• Calculated formula: C26 H34 B N O4 S
• SMILES: B1(/C(=C2\[C@@H](CN([C@H]2c2ccccc2)S(=O)(=O)c2ccc(cc2)C)C)C)OC(C(C)(C)O1)(C)C.B1(/C(=C2\[C@H](CN([C@@H]2c2ccccc2)S(=O)(=O)c2ccc(cc2)C)C)C)OC(C(C)(C)O1)(C)C
• Title of publication: Atom-Economical Regioselective Ni-Catalyzed Hydroborylative Cyclization of Enynes: Development and Mechanism
• Authors of publication: Cabrera-Lobera, Natalia; Quirós, M. Teresa; Buñuel, Elena; Cardenas, Diego J.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2019
• a: 6.4192 ± 0.0004 Å
• b: 32.5924 ± 0.0018 Å
• c: 11.989 ± 0.0006 Å
• α: 90°
• β: 99.366 ± 0.004°
• γ: 90°
• Cell volume: 2474.9 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No