Information card for entry 2011746

Structure parameters

• Chemical name: t-Butyl 3-oxo-2-(triphenylphosphoranylidene)butyrate
• Formula: C26 H27 O3 P
• Calculated formula: C26 H27 O3 P
• SMILES: P(=C(C(=O)C)C(=O)OC(C)(C)C)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Methyl, ethyl, isopropyl and <i>tert</i>-butyl 3-oxo-2-(triphenylphosphoranylidene)butyrates, a common pattern for a preferred conformation
• Authors of publication: Castañeda, Fernando; Terraza, Claudio A.; Garland, Maria Teresa; Bunton, Clifford A.; Baggio, Ricardo F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: 180 - 184
• a: 9.668 ± 0.006 Å
• b: 13.975 ± 0.008 Å
• c: 16.625 ± 0.011 Å
• α: 90°
• β: 94.69 ± 0.05°
• γ: 90°
• Cell volume: 2239 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes