Information card for entry 4031109

Structure parameters

• Formula: C21.67 H23.67 B N2 O5.67
• Calculated formula: C21.67 H23.68 B N2 O5.67
• SMILES: C[N]12CC(=O)O[B]1(OC(=O)C2)[C@@H]1N(O[C@@H](C=C1)c1ccccc1)c1ccccc1.OC.C[N]12CC(=O)O[B]1(OC(=O)C2)[C@H]1N(O[C@H](C=C1)c1ccccc1)c1ccccc1.OC
• Title of publication: Regioisomeric and Substituent Effects upon the Outcome of the Reaction of 1-Borodienes with Nitrosoarene Compounds.
• Authors of publication: Eberlin, Ludovic; Carboni, Bertrand; Whiting, Andrew
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 13
• Pages of publication: 6574 - 6583
• a: 13.4777 ± 0.0007 Å
• b: 9.3088 ± 0.0007 Å
• c: 17.2255 ± 0.0013 Å
• α: 90°
• β: 106.022 ± 0.003°
• γ: 90°
• Cell volume: 2077.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No