Information card for entry 4037387

Structure parameters

• Common name: SMHIX-118C
• Chemical name: sarpong120
• Formula: C43 H38 Cl2 N4 O7 S2
• Calculated formula: C43 H38 Cl2 N4 O7 S2
• SMILES: [C@@H]1(C[C@]2(C(=O)[C@@H]3c4c(c5c(cccc5)n4S(=O)(=O)c4ccc(cc4)C)CC[C@@H]3[C@]1(C#N)O2)NC(=O)C)c1c2ccccc2n(c1)S(=O)(=O)c1ccc(cc1)C.C(Cl)Cl.[C@H]1(C[C@@]2(C(=O)[C@H]3c4c(c5c(cccc5)n4S(=O)(=O)c4ccc(cc4)C)CC[C@H]3[C@@]1(C#N)O2)NC(=O)C)c1c2ccccc2n(c1)S(=O)(=O)c1ccc(cc1)C.C(Cl)Cl
• 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: 13.8124 ± 0.0006 Å
• b: 12.0304 ± 0.0004 Å
• c: 24.903 ± 0.0012 Å
• α: 90°
• β: 105.872 ± 0.003°
• γ: 90°
• Cell volume: 3980.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0974
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2324
• Weighted residual factors for all reflections included in the refinement: 0.2489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No