Information card for entry 2016568

Structure parameters

• Chemical name: ethyl 2-methoxy-6-[(triphenylphosphoranylidene)amino]nicotinate
• Formula: C27 H25 N2 O3 P
• Calculated formula: C27 H25 N2 O3 P
• SMILES: P(=Nc1nc(OC)c(cc1)C(=O)OCC)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Ethyl 2-methoxy-6-[(triphenylphosphoranylidene)amino]nicotinate and ethyl 2-methylsulfanyl-6-[(triphenylphosphoranylidene)amino]nicotinate
• Authors of publication: Cobo, Justo; Glidewell, Christopher; Low, John N.; Orozco, Fabían
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o233 - o236
• a: 8.5336 ± 0.0018 Å
• b: 11.063 ± 0.003 Å
• c: 13.426 ± 0.003 Å
• α: 73.722 ± 0.018°
• β: 72.389 ± 0.016°
• γ: 85.93 ± 0.02°
• Cell volume: 1159.5 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0954
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes