Information card for entry 7156675

Structure parameters

• Formula: C17 H24 S
• Calculated formula: C17 H24 S
• Title of publication: Ru(ii)-Catalysed synthesis of (1H)-isothiochromenes by oxidative coupling of benzylthioethers with internal alkynes.
• Authors of publication: Urriolabeitia, Esteban P.; Ruiz, Sara
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2542 - 2547
• a: 10.7279 ± 0.0004 Å
• b: 9.5705 ± 0.0003 Å
• c: 14.6231 ± 0.0005 Å
• α: 90°
• β: 95.351 ± 0.003°
• γ: 90°
• Cell volume: 1494.83 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No