Information card for entry 4111823

Structure parameters

• Formula: C22 H26 O4 S
• Calculated formula: C22 H26 O4 S
• SMILES: S(c1ccc(cc1)C)(C[C@H]1CC[C@@H]([C@@H]2CCO[C@H](c3ccccc3)O2)O1)=O
• Title of publication: Stereoselective Syntheses of Rolliniastatin 1, Rollimembrin, and Membranacin
• Authors of publication: Gyochang Keum; Cheol Hee Hwang; Soon Bang Kang; Youseung Kim; Eun Lee
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 10396 - 10399
• a: 9.601 ± 0.002 Å
• b: 21.07 ± 0.002 Å
• c: 9.898 ± 0.002 Å
• α: 90 ± 0.02°
• β: 90.86 ± 0.02°
• γ: 90 ± 0.02°
• Cell volume: 2002.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0411
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No