Information card for entry 7247337

Structure parameters

• Formula: C36 H29 N O3 S
• Calculated formula: C36 H29 N O3 S
• SMILES: S(=O)(=O)(n1c2ccccc2c(c1c1ccccc1)/C(=C\c1ccccc1)c1ccc(OC)cc1)c1ccc(cc1)C
• Title of publication: Green and rapid acid-catalyzed ynamide skeletal rearrangement and stereospecific functionalization with anisole derivatives
• Authors of publication: Mutra, Mohana Reddy; Chandana, T. L.; Wang, Yun-Jou; Wang, Jeh-Jeng
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 20
• Pages of publication: 8124 - 8133
• a: 8.791 ± 0.0004 Å
• b: 18.1795 ± 0.001 Å
• c: 17.9329 ± 0.001 Å
• α: 90°
• β: 95.505 ± 0.004°
• γ: 90°
• Cell volume: 2852.7 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.122
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1917
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No