Information card for entry 7155739

Structure parameters

• Formula: C25 H32.52 Cl N O0.26
• Calculated formula: C25 H32.524 Cl N O0.262
• Title of publication: Borata-Wittig Olefination Reactions of Ketones, Carboxylic Esters and Amides with Bis(pentafluorophenyl)borata-alkene Reagents
• Authors of publication: Erker, Gerhard; Wang, Tongdao; Kohrt, Sonja; Daniliuc, Constantin Gabriel; Kehr, Gerald
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 25.0211 ± 0.0008 Å
• b: 13.2663 ± 0.0005 Å
• c: 13.5992 ± 0.0004 Å
• α: 90°
• β: 103.116 ± 0.002°
• γ: 90°
• Cell volume: 4396.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No