Information card for entry 1505415

Structure parameters

• Formula: C23 H25 N O3 S
• Calculated formula: C19.688 H21.4 N0.856 O2.568 S0.856
• SMILES: O=S(=O)(N1C/C(=C(\C)c2c(cccc2)C(=O)C)C(=C/C)/C1)c1ccc(cc1)C
• Title of publication: Cationic Rh(I)/modified-BINAP-catalyzed reactions of carbonyl compounds with 1,6-diynes leading to dienones and ortho-functionalized aryl ketones.
• Authors of publication: Tanaka, Ken; Otake, Yousuke; Wada, Azusa; Noguchi, Keiichi; Hirano, Masao
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 2203 - 2206
• a: 11.3244 ± 0.0009 Å
• b: 16.2185 ± 0.0013 Å
• c: 23.641 ± 0.0017 Å
• α: 90°
• β: 90.462 ± 0.005°
• γ: 90°
• Cell volume: 4341.9 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.2237
• Weighted residual factors for all reflections included in the refinement: 0.2381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No