Information card for entry 7155959

Structure parameters

• Formula: C12 H14 N6 O
• Calculated formula: C12 H14 N6 O
• SMILES: c1ccnc(n1)NC1(CCC1O)Nc1ncccn1
• Title of publication: Synthesis of 2,2-bis(pyridin-2-yl amino)cyclobutanols and their conversion into 5-(pyridin-2-ylamino)dihydrofuran-2(3H)-ones
• Authors of publication: Frongia, Angelo; Aitken, David J.; Boddaert, Thomas; Ghisu, Lorenza; Arca, Massimiliano; Secci, Francesco; Caboni, P.; Guillot, Régis; Melis, Nicola
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2017
• a: 8.3805 ± 0.0007 Å
• b: 8.9419 ± 0.0008 Å
• c: 9.0849 ± 0.0007 Å
• α: 103.317 ± 0.003°
• β: 107.305 ± 0.003°
• γ: 98.863 ± 0.004°
• Cell volume: 614.08 ± 0.09 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.153
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No