Information card for entry 4514145

Structure parameters

• Formula: C13 H20 N6 O3
• Calculated formula: C13 H20 N6 O3
• SMILES: O(C(=O)N1CCC2(NC(=O)C(n3nnnc23)(C)C)CC1)CC
• Title of publication: Ammonia-Promoted One-Pot Tetrazolopiperidinone Synthesis by Ugi Reaction.
• Authors of publication: Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander
• Journal of publication: ACS combinatorial science
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 343 - 350
• a: 14.5469 ± 0.0005 Å
• b: 15.1175 ± 0.0004 Å
• c: 15.4719 ± 0.0004 Å
• α: 85.09 ± 0.002°
• β: 61.986 ± 0.003°
• γ: 89.869 ± 0.002°
• Cell volume: 2990.01 ± 0.17 ų
• Cell temperature: 114 ± 2 K
• Ambient diffraction temperature: 114 ± 2 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: 0.1075
• Residual factor for significantly intense reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.235
• Weighted residual factors for all reflections included in the refinement: 0.2388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No