Information card for entry 2011745

Structure parameters

• Chemical name: i-Propyl 3-oxo-2-(triphenylphosphoranylidene)butyrate
• Formula: C25 H25 O3 P
• Calculated formula: C25 H25 O3 P
• SMILES: P(=C(C(=O)C)C(=O)OC(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: 14.932 ± 0.007 Å
• b: 16.343 ± 0.006 Å
• c: 17.78 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4339 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.195
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes