Information card for entry 2226496

Structure parameters

• Common name: 2-(7-methoxynaphthalen-1-yl)acetonitrile
• Chemical name: 2-(7-Methoxy-1-naphthyl)acetonitrile
• Formula: C13 H11 N O
• Calculated formula: C13 H11 N O
• SMILES: O(c1ccc2cccc(CC#N)c2c1)C
• Title of publication: 2-(7-Methoxy-1-naphthyl)acetonitrile
• Authors of publication: Wei, Wen-bin; Jia, Ru; Sun, Jie; Wang, Hai-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1868
• a: 7.511 ± 0.0015 Å
• b: 9.617 ± 0.0019 Å
• c: 14.731 ± 0.003 Å
• α: 90°
• β: 101.03 ± 0.03°
• γ: 90°
• Cell volume: 1044.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1145
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes