Information card for entry 7221935

Structure parameters

• Formula: C21 H20 B N O2
• Calculated formula: C21 H20 B N O2
• SMILES: O([B]1(Oc2ccccc2C=[N]1Cc1ccccc1)c1ccccc1)C
• Title of publication: Insights on the Petasis Borono-Mannich Multicomponent Reaction Mechanism
• Authors of publication: A. D. Neto, Brenno; Souza, Roberto; Bataglion, Giovana A.; Ferreira, Davi A. C.; Gatto, Claudia C.; Eberlin, Marcos N.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.759 ± 0.0003 Å
• b: 10.0001 ± 0.0003 Å
• c: 10.2662 ± 0.0004 Å
• α: 107.921 ± 0.002°
• β: 100.656 ± 0.002°
• γ: 104.952 ± 0.002°
• Cell volume: 882.11 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No