Information card for entry 1545991

Structure parameters

• Formula: C31 H48 N4 O10 S
• Calculated formula: C31 H48 N4 O10 S
• SMILES: c1(c(cc(c(c1)NC(=O)Nc1cc(c(cc1OCC(C)C)OCC(C)C)N(=O)=O)OCC(C)C)OCC(C)C)N(=O)=O.CS(C)=O
• Title of publication: Helical Folding of Meta-Connected Aromatic Oligoureas.
• Authors of publication: Hu, Ting; Connor, Alan L.; Miller, Daniel P.; Wang, Xiao; Pei, Qiang; Liu, Rui; He, Lan; Zheng, Chong; Zurek, Eva; Lu, Zhong-Lin; Gong, Bing
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 2666 - 2669
• a: 15.96905 ± 0.00013 Å
• b: 20.99152 ± 0.00016 Å
• c: 10.22172 ± 0.00008 Å
• α: 90°
• β: 96.6779 ± 0.0007°
• γ: 90°
• Cell volume: 3403.22 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No