Information card for entry 7119100

Structure parameters

• Chemical name: 5
• Formula: C21 H17 Br N4 O5 S
• Calculated formula: C21 H17 Br N4 O5 S
• SMILES: Brc1nc(N2C(=O)N(S(=O)(=O)c3ccccc3N(=O)=O)[C@H](C2)Cc2ccccc2)ccc1
• Title of publication: Acid-mediated topological control in a functionalized foldamer
• Authors of publication: Knipe, Peter C.; Thompson, Sam; Hamilton, Andrew D.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 39
• Pages of publication: 6521 - 6524
• a: 38.802 ± 0.0011 Å
• b: 5.04894 ± 0.00013 Å
• c: 10.781 ± 0.0003 Å
• α: 90°
• β: 94.337 ± 0.002°
• γ: 90°
• Cell volume: 2106.05 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for all reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9493
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No