Information card for entry 1505349

Structure parameters

• Formula: C27 H35 O P S
• Calculated formula: C27 H35 O P S
• SMILES: P(C1CCCCC1)(C1CCCCC1)/C=C(Sc1ccc(cc1)OC)/c1ccccc1
• Title of publication: Palladium-catalyzed anti-hydrothiolation of 1-alkynylphosphines.
• Authors of publication: Kondoh, Azusa; Yorimitsu, Hideki; Oshima, Koichiro
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 1383 - 1385
• a: 18.7397 ± 0.001 Å
• b: 8.0855 ± 0.0004 Å
• c: 17.6231 ± 0.0009 Å
• α: 90°
• β: 109.35 ± 0.001°
• γ: 90°
• Cell volume: 2519.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No