Information card for entry 7244653

Structure parameters

• Chemical name: (E)-N-methyl-N-(3-tosylprop-1-en-1-yl)benzamide
• Formula: C18 H19 N O3 S
• Calculated formula: C18 H19 N O3 S
• SMILES: N(C(=O)c1ccccc1)(/C=C/CS(=O)(=O)c1ccc(cc1)C)C
• Title of publication: Palladium-catalyzed regioselective hydrosulfonylation of allenes with sulfinic acids
• Authors of publication: Li, Luan-Ying; Leng, Bo-Rong; Li, Jia-Zhuo; Liu, Qing-Quan; Yu, Jianguang; Wei, Ping; Wang, De-Cai; Zhu, Yi-Long
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 8443 - 8448
• a: 11.4061 ± 0.0011 Å
• b: 8.1735 ± 0.0008 Å
• c: 18.7515 ± 0.0017 Å
• α: 90°
• β: 102.366 ± 0.002°
• γ: 90°
• Cell volume: 1707.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 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: 0.0911
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No