Information card for entry 4037388

Structure parameters

• Common name: SMHVII-020C
• Chemical name: sarpong81
• Formula: C34 H34 N2 O7
• Calculated formula: C34 H34 N2 O7
• SMILES: [C@@]12([C@H]3CC=C4Cc5c(ccc(c5[C@H]4[C@H]3C(=O)[C@@](C[C@@H]1C1=Cc3c(ccc(c3C1)OC)OC)(NC(=O)C)O2)OC)OC)C#N.[C@]12([C@@H]3CC=C4Cc5c(ccc(c5[C@@H]4[C@@H]3C(=O)[C@](C[C@H]1C1=Cc3c(ccc(c3C1)OC)OC)(NC(=O)C)O2)OC)OC)C#N
• 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: 14.4287 ± 0.0004 Å
• b: 20.8084 ± 0.0006 Å
• c: 20.8192 ± 0.0006 Å
• α: 90°
• β: 106.013 ± 0.002°
• γ: 90°
• Cell volume: 6008.2 ± 0.3 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: 0.099
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.2587
• Weighted residual factors for all reflections included in the refinement: 0.2705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No