Information card for entry 4023358

Structure parameters

• Formula: C14 H18 O3 S
• Calculated formula: C14 H18 O3 S
• Title of publication: Second-Generation Synthesis of syn- and anti-Cycloheptadienylsulfone Polyketide Stereodiads
• Authors of publication: Mohammad N. Noshi; Ahmad El-Awa; Philip L. Fuchs
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3274 - 3277
• a: 8.9855 ± 0.0006 Å
• b: 14.5769 ± 0.0006 Å
• c: 21.2416 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2782.2 ± 0.4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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 significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No