Information card for entry 2206113

Structure parameters

• Chemical name: (2-Cyanomethoxy-6-methoxyphenoxy)acetonitrile
• Formula: C11 H10 N2 O3
• Calculated formula: C11 H10 N2 O3
• SMILES: O(c1c(OCC#N)cccc1OC)CC#N
• Title of publication: (2-Cyanomethoxy-6-methoxyphenoxy)acetonitrile
• Authors of publication: Sancak, Kemal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2015 - o2017
• a: 27.871 ± 0.002 Å
• b: 4.6083 ± 0.0003 Å
• c: 17.3806 ± 0.0015 Å
• α: 90°
• β: 90.949 ± 0.007°
• γ: 90°
• Cell volume: 2232 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes