Information card for entry 7152476

Structure parameters

• Formula: C15 H22 O3 S
• Calculated formula: C15 H22 O3 S
• 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: 6.8058 ± 0.0003 Å
• b: 8.713 ± 0.0004 Å
• c: 13.1696 ± 0.0005 Å
• α: 90°
• β: 91.746 ± 0.003°
• γ: 90°
• Cell volume: 780.58 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No