Information card for entry 1508709

Structure parameters

• Formula: C18 H18 O5 S
• Calculated formula: C18 H18 O5 S
• SMILES: s1c(C2=C3[C@@H]4[C@H](C(=O)OC[C@@H]4C[C@H]3CC2=O)C(=O)OCC)ccc1
• Title of publication: Organocatalytic asymmetric anti-selective Michael reactions of aldehydes and the sequential reduction/lactonization/Pauson-Khand reaction for the enantioselective synthesis of highly functionalized hydropentalenes.
• Authors of publication: Hong, Bor-Cherng; Dange, Nitin S.; Yen, Po-Jen; Lee, Gene-Hsiang; Liao, Ju-Hsiou
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 5346 - 5349
• a: 8.548 ± 0.0004 Å
• b: 8.7031 ± 0.0005 Å
• c: 21.6417 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1610.01 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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 all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No