Information card for entry 1557363

Structure parameters

• Common name: 2-(2,2-Dicyano-1-methylethenyl)benzoic acid
• Formula: C12 H8 N2 O2
• Calculated formula: C12 N2 O2
• SMILES: OC(=O)c1c(cccc1)C(=C(C#N)C#N)C
• Title of publication: Atropisomerism in 2-(2,2-Dicyano-1-methylethenyl)benzoic Acid and 3-(2,2-Dicyano-1-methylethenyl)thiophene-2-carboxylic Acid Studied by Solid-State 13C NMR Spectroscopy and X-Ray Crystallography
• Authors of publication: Romming, Christian; Kolsaker, Per; Wiberg, Are; Skjetne, Tore
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 48 - 53
• a: 8.945 ± 0.002 Å
• b: 10.644 ± 0.002 Å
• c: 22.458 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2138.2 ± 0.8 ų
• Ambient diffraction temperature: 136 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.59
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No