Information card for entry 4028997

Structure parameters

• Formula: C34 H40 N10 O7
• Calculated formula: C34 H40 N10 O7
• SMILES: O=C(NC)c1ncc(NC(=O)c2n(C(CC)C)c(=O)c(NC(=O)c3ncc(NC(=O)c4ccccc4)c(=O)n3C(C)C)cn2)c(=O)n1CC(C)C
• Title of publication: Design, Synthesis, and Conformational Analysis of Trispyrimidonamides as α-Helix Mimetics.
• Authors of publication: Spanier, Lukas; Ciglia, Emanuele; Hansen, Finn K.; Kuna, Krystina; Frank, Walter; Gohlke, Holger; Kurz, Thomas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 4
• Pages of publication: 1582 - 1593
• a: 5.6997 ± 0.0006 Å
• b: 26.578 ± 0.002 Å
• c: 23.461 ± 0.002 Å
• α: 90°
• β: 93.845 ± 0.008°
• γ: 90°
• Cell volume: 3546 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.2415
• Residual factor for significantly intense reflections: 0.1627
• Weighted residual factors for significantly intense reflections: 0.3242
• Weighted residual factors for all reflections included in the refinement: 0.3654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.307
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No