Information card for entry 1567647

Structure parameters

• Formula: C21 H29 Br O4
• Calculated formula: C21 H29 Br O4
• SMILES: Brc1ccc(cc1)C(=O)O[C@@H]1CC[C@](OC1(C)C)(C)[C@H]1OC(CC1)(C)C.Brc1ccc(cc1)C(=O)O[C@H]1CC[C@@](OC1(C)C)(C)[C@@H]1OC(CC1)(C)C
• 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: 7.44418 ± 0.0001 Å
• b: 11.53654 ± 0.00018 Å
• c: 12.84945 ± 0.00019 Å
• α: 69.1422 ± 0.0014°
• β: 81.678 ± 0.0012°
• γ: 84.3027 ± 0.0012°
• Cell volume: 1018.98 ± 0.03 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No