Information card for entry 2018530

Structure parameters

• Common name: 2-(4-fluorophenyl)-perhydroisoindolyl-1,3-dione
• Chemical name: <i>cis</i>-2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydroisoindoline-1,3-dione
• Formula: C14 H14 F N O2
• Calculated formula: C14 H14 F N O2
• SMILES: Fc1ccc(N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1
• Title of publication: Cyclic imides and an open-chain amide carboxylic acid from the facile reaction of <i>cis</i>-cyclohexane-1,2-carboxylic anhydride with the isomeric monofluoroanilines
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o253 - o256
• a: 10.7554 ± 0.0003 Å
• b: 6.6709 ± 0.0002 Å
• c: 16.8466 ± 0.0004 Å
• α: 90°
• β: 95.275 ± 0.003°
• γ: 90°
• Cell volume: 1203.59 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes