Information card for entry 4037386

Structure parameters

• Common name: SMHIX-077-1-Lrf
• Chemical name: sarpong119
• Formula: C17 H16 N2 O4
• Calculated formula: C17 H16 N2 O4
• SMILES: [C@H]1(C[C@]2(C(=O)C=C[C@]1(C#N)O2)NC(=O)C)c1ccc(cc1)OC.[C@@H]1(C[C@@]2(C(=O)C=C[C@@]1(C#N)O2)NC(=O)C)c1ccc(cc1)OC
• 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: 16.6129 ± 0.0009 Å
• b: 21.6105 ± 0.0011 Å
• c: 9.1858 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3297.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No