Information card for entry 7052309

Structure parameters

• Formula: C27 H30 N O2 P
• Calculated formula: C27 H30 N O2 P
• SMILES: P(=NC(C)(C)C)(c1ccccc1)(c1ccccc1)C(=C\C(=O)OCC)\c1ccccc1
• Title of publication: Structure and reactivity of tautomeric forms of zwitterionic species from the reaction of phosphorus(iii) compounds with electron deficient alkenes and alkynes
• Authors of publication: Bhuvan Kumar, N. N.; Chakravarty, Manab; Kumara Swamy, K. C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 11
• Pages of publication: 1614
• a: 19.157 ± 0.004 Å
• b: 25.897 ± 0.006 Å
• c: 9.9046 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4913.8 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1325
• 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