Information card for entry 4033181

Structure parameters

• Formula: C20 H33 B N2 O4 S
• Calculated formula: C20 H33 B N2 O4 S
• SMILES: [B]12([NH2][C@H](C(=O)O1)C)[C@@H](CN(S(=O)(=O)c1ccc(cc1)C)C[C@H]2C(C)C)C(C)C.[B]12([NH2][C@@H](C(=O)O1)C)[C@H](CN(S(=O)(=O)c1ccc(cc1)C)C[C@@H]2C(C)C)C(C)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: 11.3384 ± 0.0004 Å
• b: 11.3384 ± 0.0004 Å
• c: 17.9222 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2304.07 ± 0.18 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No