Information card for entry 4022897

Structure parameters

• Formula: C20 H21 B N2 O6
• Calculated formula: C20 H21 B N2 O6
• SMILES: B1(c2ccc(/C=C/c3ccc(cc3N(=O)=O)N(=O)=O)cc2)OC(C(C)(C)O1)(C)C
• Title of publication: Nitro-Substituted Stilbeneboronate Pinacol Esters and Their Fluoro-Adducts. Fluoride Ion Induced Polarity Enhancement of Arylboronate Esters
• Authors of publication: Alexander Oehlke; Alexander A. Auer; Ina Jahre; Bernhard Walfort; Tobias Rüffer; Petra Zoufalá; Heinrich Lang; Stefan Spange
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4328 - 4339
• a: 13.7068 ± 0.0018 Å
• b: 7.4595 ± 0.0008 Å
• c: 38.371 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3923.3 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No