Information card for entry 2208161

Structure parameters

• Chemical name: 4-Nitrobenzyl 3-oxo-2-(triphenylphosphoranylidene)butanoate
• Formula: C29 H24 N O5 P
• Calculated formula: C29 H24 N O5 P
• SMILES: P(=C(C(=O)OCc1ccc(N(=O)=O)cc1)C(=O)C)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: 4-Nitrobenzyl 3-oxo-2-(triphenylphosphoranylidene)butanoate
• Authors of publication: Shi-Jun Li; Jian-Hua Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o642 - o643
• a: 39.826 ± 0.003 Å
• b: 8.1857 ± 0.0006 Å
• c: 15.1786 ± 0.001 Å
• α: 90°
• β: 93.928 ± 0.01°
• γ: 90°
• Cell volume: 4936.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes