Information card for entry 4022887

Structure parameters

• Formula: C26 H26 Cl4 O4
• Calculated formula: C26 H26 Cl4 O4
• SMILES: Clc1c(COC[C@]2([C@@]([C@@]3(O)CC=C[C@H]3C2=O)(C)COCc2c(Cl)cccc2Cl)C)c(Cl)ccc1
• Title of publication: Total Synthesis and Bioactivity of an Unnatural Enantiomer of Merrilactone A: Development of an Enantioselective Desymmetrization Strategy
• Authors of publication: Masayuki Inoue; Nayoung Lee; Satoshi Kasuya; Takaaki Sato; Masahiro Hirama; Miyako Moriyama; Yoshiyasu Fukuyama
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3065 - 3075
• a: 10.51 ± 0.003 Å
• b: 11.488 ± 0.004 Å
• c: 20.74 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2504.1 ± 1.3 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No