Information card for entry 4023003

Structure parameters

• Formula: C28 H22 N O2 P
• Calculated formula: C28 H22 N O2 P
• SMILES: P(=C1C=C(C=C1)/C=C(C#N)/C(=O)OC)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A Re-Evaluation of the Electrophilic Substitution Reactions of the Ramirez Ylide
• Authors of publication: Lee J. Higham; Jimmy Muldoon; P. Gabriel Kelly; David M. Corr; Helge Müller-Bunz; Declan G. Gilheany
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8780 - 8785
• a: 9.4476 ± 0.0008 Å
• b: 11.1704 ± 0.001 Å
• c: 11.3355 ± 0.001 Å
• α: 90.788 ± 0.002°
• β: 104.985 ± 0.001°
• γ: 106.178 ± 0.001°
• Cell volume: 1105.08 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No