Information card for entry 2211419

Structure parameters

• Chemical name: 2-(5-Formyl-2-methoxyphenoxy)acetonitrile
• Formula: C10 H9 N O3
• Calculated formula: C10 H9 N O3
• SMILES: O(c1cc(ccc1OC)C=O)CC#N
• Title of publication: 2-(5-Formyl-2-methoxyphenoxy)acetonitrile
• Authors of publication: Han, Jian-Rong; Zhen, Xiao-Li; Tian, Xia; Liu, Shou-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5427 - o5428
• a: 8.428 ± 0.002 Å
• b: 10.138 ± 0.003 Å
• c: 12.629 ± 0.003 Å
• α: 69.136 ± 0.004°
• β: 84.967 ± 0.004°
• γ: 71.163 ± 0.004°
• Cell volume: 953.8 ± 0.4 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: 0.0775
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes