Information card for entry 4024872

Structure parameters

• Formula: C19 H16 S
• Calculated formula: C19 H16 S
• SMILES: c1c2c(ccc1)cccc2/C=C/CSc1ccccc1
• Title of publication: Allylic and Allenic Halide Synthesis via NbCl5- and NbBr5-Mediated Alkoxide Rearrangements
• Authors of publication: P. C. Ravikumar; Lihua Yao; Fraser F. Fleming
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7294 - 7299
• a: 10.8269 ± 0.0001 Å
• b: 11.0467 ± 0.0002 Å
• c: 13.603 ± 0.0002 Å
• α: 90°
• β: 110.481 ± 0.001°
• γ: 90°
• Cell volume: 1524.1 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No