Information card for entry 4033268

Structure parameters

• Formula: C17 H18 N6 O4
• Calculated formula: C17 H18 N6 O4
• SMILES: CC(C)OC(=O)N1N(C(=O)OC(C)C)C2(C1)CC(C2(C#N)C#N)(C#N)C#N
• Title of publication: Synthesis of 4,5-diazaspiro[2.3]hexanes and 1,2-diazaspiro[3.3]heptanes as hexahydropyridazine analogues.
• Authors of publication: Pancholi, Alpa K.; Iacobini, Gregory P.; Clarkson, Guy J.; Porter, David W.; Shipman, Michael
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 18.4527 ± 0.0008 Å
• b: 14.5187 ± 0.0008 Å
• c: 7.1119 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1905.34 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No