Information card for entry 1554432

Structure parameters

• Chemical name: (E)-(1-(2-([1,1'-biphenyl]-4-yl)-3-tosylprop-1-en-1-yl)-2-(4-methoxyphenyl)-2-methylcyclopropyl)diphenylphosphine oxide
• Formula: C45 H41 O4 P S
• Calculated formula: C45 H41 O4 P S
• SMILES: [C@@]1(C[C@]1(/C=C(CS(=O)(=O)c1ccc(cc1)C)\c1ccc(cc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1)(C)c1ccc(cc1)OC.[C@]1(C[C@@]1(/C=C(CS(=O)(=O)c1ccc(cc1)C)\c1ccc(cc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1)(C)c1ccc(cc1)OC
• Title of publication: Transition-metal-free radical cleavage of a hydrazonyl N–S bond: tosyl radical-initiated cascade C(sp3)–OAr cleavage, sulfonyl rearrangement and atropisomeric cyclopropanation
• Authors of publication: Chen, Yao-Zhong; Liu, Teng; Zhu, Jie; Zhang, Hui; Wu, Lei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 24
• Pages of publication: 3567
• a: 10.244 ± 0.0003 Å
• b: 13.1272 ± 0.0005 Å
• c: 15.4443 ± 0.0005 Å
• α: 85.216 ± 0.001°
• β: 77.319 ± 0.001°
• γ: 69.981 ± 0.001°
• Cell volume: 1903.71 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No