Information card for entry 7152240

Structure parameters

• Formula: C18 H20 Cl2 N2
• Calculated formula: C18 H20 Cl2 N2
• SMILES: Clc1ccc([C@@H]2N(C)C[C@@H](N(C)C2)c2ccc(Cl)cc2)cc1.Clc1ccc([C@H]2N(C)C[C@H](N(C)C2)c2ccc(Cl)cc2)cc1
• Title of publication: One-pot preparation of piperazines by regioselective ring-opening of non-activated arylaziridines.
• Authors of publication: Trinchera, Piera; Musio, Biagia; Degennaro, Leonardo; Moliterni, Anna; Falcicchio, Aurelia; Luisi, Renzo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 1962 - 1965
• a: 9.783 ± 0.003 Å
• b: 13.775 ± 0.003 Å
• c: 12.7176 ± 0.0012 Å
• α: 90°
• β: 90.574 ± 0.018°
• γ: 90°
• Cell volume: 1713.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2083
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No