Information card for entry 4037385

Structure parameters

• Common name: SMHIX-057-2C
• Chemical name: sarpong117
• Formula: C17 H16 N2 O4
• Calculated formula: C17 H16 N2 O4
• SMILES: [C@]12(C(=O)C=C[C@]([C@H](C1)c1ccc(cc1)OC)(C#N)O2)NC(=O)C.[C@@]12(C(=O)C=C[C@@]([C@@H](C1)c1ccc(cc1)OC)(C#N)O2)NC(=O)C
• Title of publication: Bis(1-cyanovinyl acetate) Is a Linear Precursor to 3-Oxidopyrylium Ions.
• Authors of publication: Wilkerson-Hill, Sidney Malik; Sawano, Shota; Sarpong, Richmond
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11132 - 11144
• a: 20.5051 ± 0.0006 Å
• b: 6.0462 ± 0.0002 Å
• c: 12.2496 ± 0.0003 Å
• α: 90°
• β: 96.572 ± 0.002°
• γ: 90°
• Cell volume: 1508.7 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0671
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No