Information card for entry 2214208

Structure parameters

• Chemical name: 2-(3,4-Dimethoxyphenyl)-3-hydroxybut-2-enenitrile
• Formula: C12 H13 N O3
• Calculated formula: C12 H13 N O3
• SMILES: C/C(=C(\C#N)c1cc(c(cc1)OC)OC)O
• Title of publication: 2-(3,4-Dimethoxyphenyl)-3-hydroxybut-2-enenitrile
• Authors of publication: Shang, Zhen-Hua; Yu, Hai-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3286 - o3286
• a: 8.5316 ± 0.0013 Å
• b: 11.1801 ± 0.0017 Å
• c: 11.8021 ± 0.0018 Å
• α: 82.777 ± 0.003°
• β: 81.232 ± 0.002°
• γ: 85.712 ± 0.003°
• Cell volume: 1102 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes