Information card for entry 7151200

Structure parameters

• Formula: C16 H14 F2 O2 S
• Calculated formula: C16 H14 F2 O2 S
• SMILES: c12c(cccc1[C@H]([C@@H](c1cccc(c1S2)F)OC)OC)F
• Title of publication: Synthesis and chemistry of enantiomerically pure 10,11-dihydrodibenzo[b,f]thiepines.
• Authors of publication: Wyatt, Paul; Hudson, Andrew; Charmant, Jonathan; Orpen, A. Guy; Phetmung, Hirihattaya
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 2218 - 2232
• a: 7.8387 ± 0.0015 Å
• b: 11.645 ± 0.002 Å
• c: 15.4763 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1412.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0295
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No