Information card for entry 4024748

Structure parameters

• Formula: C15 H20 O S2
• Calculated formula: C15 H20 O S2
• SMILES: S1C(SCCC1)([C@@H](CC)[C@@H]1OC1)c1ccccc1
• Title of publication: (+)-Rimocidin Synthetic Studies: Construction of the C(1-27) Aglycone Skeleton
• Authors of publication: Amos B. Smith; Megan A. Foley; Shuzhi Dong; Alia Orbin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5987 - 6001
• a: 7.2254 ± 0.0009 Å
• b: 12.6313 ± 0.0015 Å
• c: 15.299 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1396.2 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0206
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No