Information card for entry 1567642

Structure parameters

• Formula: C21 H29 Br O4
• Calculated formula: C21 H29 Br O4
• Title of publication: Decoded fingerprints of hyperresponsive, expanding product space: polyether cascade cyclizations as tools to elucidate supramolecular catalysis
• Authors of publication: Chen, Hao; Li, Tian-Ren; Sakai, Naomi; Besnard, Celine; Guénée, Laure; Pupier, Marion; Viger-Gravel, Jasmine; Tiefenbacher, Konrad; Matile, Stefan
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 35
• Pages of publication: 10273 - 10280
• a: 10.6941 ± 0.0003 Å
• b: 8.218 ± 0.0002 Å
• c: 46.3766 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4075.8 ± 0.2 ų
• Cell temperature: 296 ± 0.3 K
• Ambient diffraction temperature: 296 ± 0.3 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No