Information card for entry 2243405

Structure parameters

• Common name: Diethyl 5-(2-cyanophenoxy)isophthalate
• Chemical name: Diethyl 5-(2-cyanophenoxy)benzene-1,3-dicarboxylate
• Formula: C19 H17 N O5
• Calculated formula: C19 H17 N O5
• SMILES: O(CC)C(=O)c1cc(C(=O)OCC)cc(Oc2ccccc2C#N)c1
• Title of publication: Crystal structure and Hirshfeld surface analysis of diethyl 5-(2-cyanophenoxy)isophthalate
• Authors of publication: Muslim, Mohd; Ali, Arif; Kamaal, Saima; Ahmad, Musheer; Afzal, Mohd; Plutenko, Maksym O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• Pages of publication: 905 - 908
• a: 9.3581 ± 0.0005 Å
• b: 10.5306 ± 0.0006 Å
• c: 17.0141 ± 0.001 Å
• α: 90°
• β: 91.967 ± 0.002°
• γ: 90°
• Cell volume: 1675.69 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes