Information card for entry 1554433

Structure parameters

• Chemical name: (E)-(2,2-dibenzyl-1-(2-methyl-3-tosylprop-1-en-1-yl)cyclopropyl)diphenylphosphine oxide
• Formula: C40 H39 O3 P S
• Calculated formula: C40 H39 O3 P S
• SMILES: C1(C(C1)(/C=C(CS(=O)(=O)c1ccc(cc1)C)\C)P(=O)(c1ccccc1)c1ccccc1)(Cc1ccccc1)Cc1ccccc1
• 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: 10.9576 ± 0.0005 Å
• b: 24.0001 ± 0.0011 Å
• c: 13.0509 ± 0.0006 Å
• α: 90°
• β: 94.036 ± 0.002°
• γ: 90°
• Cell volume: 3423.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0969
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No