Information card for entry 2241523

Structure parameters

• Chemical name: Diethyl 3-(3-chlorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate
• Formula: C17 H15 Cl N2 O4
• Calculated formula: C17 H15 Cl N2 O4
• SMILES: Clc1cc(C2C(C(=O)OCC)(C(=O)OCC)C2(C#N)C#N)ccc1
• Title of publication: Crystal structure of diethyl 3-(3-chlorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate
• Authors of publication: May, Nóra Veronika; Gál, Gyula Tamás; Rapi, Zsolt; Bakó, Péter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 253 - 256
• a: 8.9221 ± 0.0006 Å
• b: 9.1927 ± 0.0007 Å
• c: 20.3446 ± 0.0016 Å
• α: 90°
• β: 93.829 ± 0.002°
• γ: 90°
• Cell volume: 1664.9 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.0511
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes