Information card for entry 4033180

Structure parameters

• Formula: C24 H38 B N3 O2 S
• Calculated formula: C24 H38 B N3 O2 S
• SMILES: S(=O)(=O)(N1C[C@H]([B@@H]([n]2ccc(N(C)C)cc2)[C@@H](C1)C(C)C)C(C)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]([B@H]([n]2ccc(N(C)C)cc2)[C@H](C1)C(C)C)C(C)C)c1ccc(cc1)C
• Title of publication: Synthesis of a Nonracemic C2-Symmetric Tetrahydro-1,4-azaborine and Evaluation of Hydroboration Enantioselectivity.
• Authors of publication: Rarig, Robert-André F; Nelson, John M.; Vedejs, Edwin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12757 - 12762
• a: 10.8079 ± 0.0006 Å
• b: 15.5573 ± 0.0009 Å
• c: 14.4369 ± 0.0009 Å
• α: 90°
• β: 94.828 ± 0.001°
• γ: 90°
• Cell volume: 2418.8 ± 0.2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• 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: 0.0681
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No