Information card for entry 7153822

Structure parameters

• Formula: C18 H22 Cl Li N2 O3
• Calculated formula: C18 H22 Cl Li N2 O3
• SMILES: Cl[Li]12[O]3CC[N]2=Cc2oc(C(c4oc(C=[N]1CC3)cc4)(C)CC)cc2
• Title of publication: Fast imine equilibration and its consequences for the evaluation of dynamic combinatorial libraries.
• Authors of publication: Ziach, K.; Kulesza, A.; Jurczak, J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 23
• Pages of publication: 3827 - 3830
• a: 21.6473 ± 0.0008 Å
• b: 7.6201 ± 0.0003 Å
• c: 13.154 ± 0.0004 Å
• α: 90°
• β: 123.262 ± 0.004°
• γ: 90°
• Cell volume: 1814.34 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No