Information card for entry 4130858

Structure parameters

• Formula: C11 H17 N5 O2
• Calculated formula: C11 H17 N5 O2
• SMILES: [C@@H](C(=O)N[C@H](C(=O)NCC#C)C(C)C)(C)N=N#N
• Title of publication: Crystal-to-Crystal Synthesis of Triazole-Linked Pseudo-proteins via Topochemical Azide-Alkyne Cycloaddition Reaction.
• Authors of publication: Krishnan, Baiju P.; Rai, Rishika; Asokan, Aromal; Sureshan, Kana M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 45
• Pages of publication: 14824 - 14827
• a: 28.274 ± 0.004 Å
• b: 4.8094 ± 0.0007 Å
• c: 10.6249 ± 0.0014 Å
• α: 90°
• β: 107.141 ± 0.009°
• γ: 90°
• Cell volume: 1380.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1144
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.2138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No