Information card for entry 2018186

Structure parameters

• Chemical name: diethyl 3-oxo-2-(triphenylphosphoranylidene)glutarate acetic acid monosolvate
• Formula: C29 H31 O7 P
• Calculated formula: C29 H31 O7 P
• SMILES: P(=C(C(=O)OCC)C(=O)CC(=O)OCC)(c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)(C)O
• Title of publication: Conformations of diester triphenylphosphonium ylides with an ylidic ester or keto and ester ylidic groups
• Authors of publication: Castañeda, Fernando; Silva, Paul; Bunton, Clifford A.; Garland, María Teresa; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o319 - o323
• a: 9.957 ± 0.004 Å
• b: 10.589 ± 0.004 Å
• c: 14.928 ± 0.006 Å
• α: 78.191 ± 0.006°
• β: 71.505 ± 0.006°
• γ: 64.285 ± 0.006°
• Cell volume: 1340.7 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No