Information card for entry 4514146

Structure parameters

• Formula: C17 H20 N6 O
• Calculated formula: C17 H20 N6 O
• SMILES: O=C1NC(CC)(c2n(nnn2)C1Cc1c[nH]c2ccccc12)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: 9.3572 ± 0.0014 Å
• b: 14.6849 ± 0.0012 Å
• c: 12.2349 ± 0.0017 Å
• α: 90°
• β: 110.771 ± 0.017°
• γ: 90°
• Cell volume: 1571.9 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1515
• Residual factor for significantly intense reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.2831
• Weighted residual factors for all reflections included in the refinement: 0.321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No