Information card for entry 2204723

Structure parameters

• Chemical name: 1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile
• Formula: C15 H10 F N O
• Calculated formula: C15 H10 F N O
• SMILES: C1(OCc2c1ccc(C#N)c2)c1ccc(F)cc1
• Title of publication: 1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile
• Authors of publication: Yathirajan, Hemmige S.; Nagaraj, Basavegowda; Gaonkar, Santhosh L.; Narasegowda, Rajenahally S.; Nagaraja, Padmarajaiah; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2225 - o2227
• a: 14.606 ± 0.002 Å
• b: 5.8056 ± 0.0006 Å
• c: 27.037 ± 0.004 Å
• α: 90°
• β: 99.032 ± 0.011°
• γ: 90°
• Cell volume: 2264.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes