Information card for entry 2016569

Structure parameters

• Chemical name: Ethyl 2-methylsulfanyl-6-[(triphenylphosphoranylidene)amino]nicotinate
• Formula: C27 H25 N2 O2 P S
• Calculated formula: C27 H25 N2 O2 P S
• SMILES: S(c1nc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C(=O)OCC)C
• 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: 8.5671 ± 0.0014 Å
• b: 11.0617 ± 0.0006 Å
• c: 13.547 ± 0.002 Å
• α: 102.987 ± 0.008°
• β: 106.417 ± 0.012°
• γ: 94.596 ± 0.01°
• Cell volume: 1185.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0983
• 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