Information card for entry 1502579

Structure parameters

• Formula: C27 H33 B N2 O6
• Calculated formula: C27 H33 B N2 O6
• SMILES: C1(=O)c2ccccc2C(=O)N1N1[C@H]([C@@]1([C@@H](C(C)C)O)B1OC(C(C)(C)O1)(C)C)c1ccc(cc1)OC.C1(=O)c2ccccc2C(=O)N1N1[C@@H]([C@]1([C@H](C(C)C)O)B1OC(C(C)(C)O1)(C)C)c1ccc(cc1)OC
• Title of publication: Diastereoselective aziridination of 2-B(pin)-substituted allylic alcohols: an efficient approach to novel organoboron compounds.
• Authors of publication: Hernández-Toribio, Jorge; Hussain, Mahmud M.; Cheng, Kevin; Carroll, Patrick J.; Walsh, Patrick J.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6094 - 6097
• a: 9.6714 ± 0.0016 Å
• b: 18.83 ± 0.002 Å
• c: 15.545 ± 0.003 Å
• α: 90°
• β: 107.467 ± 0.004°
• γ: 90°
• Cell volume: 2700.4 ± 0.7 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No