Information card for entry 8101878

Structure parameters

• Common name: 3-(4-methoxy-phenyl)-2-(triphenylphosphoranylimino)acrylic acid ethyl ester
• Chemical name: ethyl 3-(4-methoxy-phenyl)-2-(triphenylphosphonioiminoyl)acrylate
• Formula: C30 H28 N O3 P
• Calculated formula: C30 H28 N O3 P
• SMILES: P(=NC(=Cc1ccc(OC)cc1)C(=O)OCC)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of ethyl 3-(4-methoxy-phenyl)-2-(triphenylphosphonioiminoyl) acrylate, (C~6~H~5~)~3~PNC(COOC~2~H~5~)(C~7~H~5~OCH~3~)
• Authors of publication: Yang, F.-L.; Guo, G.; Bittner, S.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 4
• Pages of publication: 601 - 602
• a: 10.169 ± 0.004 Å
• b: 18.889 ± 0.007 Å
• c: 14.336 ± 0.005 Å
• α: 90°
• β: 107.747 ± 0.01°
• γ: 90°
• Cell volume: 2622.6 ± 1.7 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No