Information card for entry 1517814

Structure parameters

• Formula: C36 H40 Br2 O6
• Calculated formula: C36 H40 Br2 O6
• SMILES: Brc1ccc(C(=O)O[C@H]2[C@@H](C=C(C)C=C(C(=O)O[C@H]([C@H](CCOC(=O)c3ccc(Br)cc3)C)CC=CCCC=C2)C)C)cc1
• Title of publication: A Concise and Unified Strategy for Synthesis of the C1-C18 Macrolactone Fragments of FD-891, FD-892 and Their Analogues: Formal Total Synthesis of FD-891.
• Authors of publication: Kanoh, Naoki; Kawamata, Ayano; Itagaki, Tomohiro; Miyazaki, Yuta; Yahata, Kenzo; Kwon, Eunsang; Iwabuchi, Yoshiharu
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 5216 - 5219
• a: 7.58 ± 0.005 Å
• b: 12.228 ± 0.007 Å
• c: 20.041 ± 0.013 Å
• α: 97.8 ± 0.03°
• β: 97 ± 0.02°
• γ: 107.58 ± 0.04°
• Cell volume: 1728.1 ± 1.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No