Information card for entry 4101411

Structure parameters

• Formula: C18 H16 Br N O3
• Calculated formula: C18 H16 Br N O3
• SMILES: Brc1ccccc1[C@H](C)C(=O)N1C(=O)OC[C@@H]1c1ccccc1
• Title of publication: Control of absolute helicity in single-stranded abiotic metallofoldamers.
• Authors of publication: Dong, Zhenzhen; Karpowicz, Jr, Richard J; Bai, Shi; Yap, Glenn P A; Fox, Joseph M
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 44
• Pages of publication: 14242 - 14243
• a: 10.556 ± 0.003 Å
• b: 23.464 ± 0.007 Å
• c: 6.581 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1629.9 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No