Information card for entry 7155727

Structure parameters

• Formula: C25 H34 Cl N
• Calculated formula: C25 H34 Cl N
• SMILES: [Cl-].[NH+]1(CCC=C(c2ccccc2)c2ccccc2)C(CCCC1(C)C)(C)C
• 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: 6.6815 ± 0.0003 Å
• b: 15.5318 ± 0.0006 Å
• c: 20.9543 ± 0.0008 Å
• α: 90°
• β: 95.279 ± 0.001°
• γ: 90°
• Cell volume: 2165.32 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0439
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No