Information card for entry 4022886

Structure parameters

• Formula: C26 H26 Cl4 O4
• Calculated formula: C26 H26 Cl4 O4
• SMILES: Clc1c(COC[C@]2([C@@](C(=O)CC=CCC2=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: 7.5703 ± 0.0008 Å
• b: 7.9949 ± 0.0004 Å
• c: 21.228 ± 0.002 Å
• α: 80.323 ± 0.01°
• β: 88.66 ± 0.01°
• γ: 82.94 ± 0.01°
• Cell volume: 1256.9 ± 0.2 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 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 significantly intense reflections: 0.0375
• Weighted residual factors for all reflections included in the refinement: 0.0369
• Goodness-of-fit parameter for all reflections included in the refinement: 0.465
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No