Information card for entry 7112604

Structure parameters

• Formula: C8 H17 Cl N2 O3
• Calculated formula: C8 H17 Cl N2 O3
• SMILES: [Cl-].O1C2(OCC[N+](C2)(CCO)CC1)N
• 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: 12.111 ± 0.002 Å
• b: 12.998 ± 0.003 Å
• c: 12.998 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2046.1 ± 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: 0.1049
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.191
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No