Information card for entry 4025487

Structure parameters

• Formula: C33 H31 N7
• Calculated formula: C33 H31 N7
• SMILES: n1c(ncc(c1CC(C)C)c1nc(c(cn1)c1nc(c(cn1)C#N)C(C)C)Cc1ccccc1)c1ccccc1
• Title of publication: Facile Iterative Synthesis of 2,5-Terpyrimidinylenes as Nonpeptidic α-Helical Mimics
• Authors of publication: Laura Anderson; Mingzhou Zhou; Vasudha Sharma; Jillian M. McLaughlin; Daniel N. Santiago; Frank R. Fronczek; Wayne C. Guida; Mark L. McLaughlin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 4288 - 4291
• a: 12.3478 ± 0.0009 Å
• b: 12.9571 ± 0.0009 Å
• c: 17.9538 ± 0.0011 Å
• α: 105.256 ± 0.005°
• β: 92.264 ± 0.005°
• γ: 91.059 ± 0.005°
• Cell volume: 2767.8 ± 0.3 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No