Information card for entry 7152477

Structure parameters

• Formula: C22 H22 O3 S
• Calculated formula: C22 H22 O3 S
• SMILES: S(C(=O)[C@@H]1CCC[C@]2(C(=O)c3ccccc3[C@@]12O)C)Cc1ccccc1
• Title of publication: Desymmetrizing reductive aldol cyclizations of enethioate derivatives of 1,3-diones catalyzed by a chiral copper hydride.
• Authors of publication: Ou, Jun; Wong, Wing-Tak; Chiu, Pauline
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 30
• Pages of publication: 5971 - 5978
• a: 8.6495 ± 0.0006 Å
• b: 8.6869 ± 0.0006 Å
• c: 13.4401 ± 0.0009 Å
• α: 72.062 ± 0.004°
• β: 89.472 ± 0.004°
• γ: 85.803 ± 0.005°
• Cell volume: 958.09 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No