Information card for entry 2236213

Structure parameters

• Chemical name: 3-(2-Oxo-2,3,4,5-tetrahydrofuran-3-yl)-1-benzofuran-2-carbonitrile
• Formula: C13 H9 N O3
• Calculated formula: C13 H9 N O3
• SMILES: o1c(c(c2ccccc12)C1C(=O)OCC1)C#N
• Title of publication: 3-(2-Oxo-2,3,4,5-tetrahydrofuran-3-yl)-1-benzofuran-2-carbonitrile
• Authors of publication: Okuda, Kensuke; Hirota, Takashi; Nishina, Yuta; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2819
• a: 5.2724 ± 0.0007 Å
• b: 10.734 ± 0.0016 Å
• c: 19.176 ± 0.003 Å
• α: 82.634 ± 0.004°
• β: 82.532 ± 0.005°
• γ: 80.371 ± 0.004°
• Cell volume: 1054.6 ± 0.3 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 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: 0.0668
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes