Information card for entry 7213370

Structure parameters

• Chemical name: compound 3f
• Formula: C26 H28 O S
• Calculated formula: C26 H28 O S
• SMILES: [C@@]12(C3(CC3)C3(CC3)[C@](C(=C1Cc1ccccc1)Cc1ccccc1)(S2=O)C)C
• Title of publication: [4 + 2] Cycloaddition of thiophene S-monoxides to activated methylenecyclopropanes
• Authors of publication: Thiemann, Thies; Ohira, Daisuke; Li, Yuanqiang; Sawada, Tsuyoshi; Mataka, Shuntaro; Rauch, Karsten; Noltemeyer, Mathias; de Meijere, Armin
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 2968
• a: 13.131 ± 0.002 Å
• b: 14.125 ± 0.002 Å
• c: 11.6791 ± 0.0014 Å
• α: 90°
• β: 97.061 ± 0.012°
• γ: 90°
• Cell volume: 2149.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0553
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections: 0.1072
• Weighted residual factors for significantly intense reflections: 0.093
• Goodness-of-fit parameter for all reflections: 1.083
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No