Information card for entry 7112603

Structure parameters

• Formula: C7 H15 Cl N2 O2
• Calculated formula: C7 H15 Cl N2 O2
• SMILES: [Cl-].O1CC[N+]2(CC1(OCC2)N)C
• Title of publication: A novel example of double 6-exo-trig heterocyclization: nitrile conversion to new anticancer active (HeLa cells) primary amine ionic liquids
• Authors of publication: Denis Prodius; Hamid Saeed Shah; Jamshed Iqbal; Anastasia Macaeva; Anatoli Dimoglo; George E. Kostakis; Nicolas Zill; Fliur Macaev; Annie K. Powell
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4888
• a: 10.363 ± 0.002 Å
• b: 12.708 ± 0.003 Å
• c: 13.781 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1814.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No