Information card for entry 7108570

Structure parameters

• Formula: C31 H27 Br N4 O5
• Calculated formula: C31 H27 Br N4 O5
• SMILES: Brc1ccc(NC(=O)[C@H]2N(C(=O)c3c(NC(=O)c4c(N(=O)=O)cccc4)cccc3)CCC2)cc1.c1ccccc1
• Title of publication: Multifaceted folding in a foldamer featuring highly cooperative folds
• Authors of publication: Veera V. E. Ramesh; Gowri Priya; Amol S. Kotmale; Rajesh G. Gonnade; Pattuparambil R. Rajamohanan; Gangadhar J. Sanjayan
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11205
• a: 9.628 ± 0.003 Å
• b: 11.943 ± 0.004 Å
• c: 12.282 ± 0.004 Å
• α: 90°
• β: 91.847 ± 0.006°
• γ: 90°
• Cell volume: 1411.5 ± 0.8 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No