Information card for entry 2016658

Structure parameters

• Chemical name: methyl <i>tert</i>-butyl 2-(triphenylphosphoranyliden)malonate
• Formula: C26 H27 O4 P
• Calculated formula: C26 H27 O4 P
• SMILES: P(=C(C(=O)OC(C)(C)C)C(=O)OC)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Favoured conformations of methyl isopropyl, ethyl isopropyl, methyl <i>tert</i>-butyl, and ethyl <i>tert</i>-butyl 2-(triphenylphosphoranylidene)malonate
• 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: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o405 - o410
• a: 9.814 ± 0.0007 Å
• b: 15.889 ± 0.002 Å
• c: 15.404 ± 0.002 Å
• α: 90°
• β: 90.413 ± 0.002°
• γ: 90°
• Cell volume: 2402 ± 0.5 ų
• Cell temperature: 140 ± 5 K
• Ambient diffraction temperature: 140 ± 5 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: 0.0597
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes