Information card for entry 7153085

Structure parameters

• Formula: C21 H26 N4 O5
• Calculated formula: C21 H26 N4 O5
• SMILES: O=C(NCC)c1cc(NC(=O)Nc2cc(c(OC)cc2)C(=O)NCC)ccc1OC
• Title of publication: Quadruply hydrogen-bonded heteroduplexes based on imide and urea units arrayed with ADDA/DAAD sequences.
• Authors of publication: Li, Xianghui; Jia, Yiming; Ren, Yi; Wang, Youjia; Hu, Jinchuan; Ma, Teng; Feng, Wen; Yuan, Lihua
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 40
• Pages of publication: 6975 - 6983
• a: 8.4737 ± 0.0003 Å
• b: 16.6247 ± 0.0005 Å
• c: 28.3411 ± 0.0009 Å
• α: 90°
• β: 93.637 ± 0.002°
• γ: 90°
• Cell volume: 3984.4 ± 0.2 ų
• Cell temperature: 135 ± 0.1 K
• Ambient diffraction temperature: 135 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No