Information card for entry 7154737

Structure parameters

• Formula: C30 H39 N15 O2
• Calculated formula: C30 H39 N15 O2
• SMILES: OC(=O)c1c(Cn2nnc(C(C)(C)n3nnc(C(C)(C)n4nnc(C(C)(C)n5nnc([C@](N=N#N)(C)C(C)C)c5)c4)c3)c2)cccc1
• Title of publication: Conformational promiscuity in triazolamers derived from quaternary amino acids mimics peptide behaviour.
• Authors of publication: Solà, Jordi; Bolte, Michael; Alfonso, Ignacio
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 44
• Pages of publication: 10797 - 10801
• a: 5.8503 ± 0.0009 Å
• b: 11.3224 ± 0.0012 Å
• c: 24.444 ± 0.004 Å
• α: 90°
• β: 90.072 ± 0.013°
• γ: 90°
• Cell volume: 1619.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1158
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No