Information card for entry 4032822

Structure parameters

• Formula: C27 H27 O3 P S
• Calculated formula: C27 H27 O3 P S
• SMILES: C(=C1CCCCC1)(C(=C)P(=O)(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1
• Title of publication: Acetic Acid Mediated Sulfonylation of Allenylphosphine Oxides: Divergent Synthesis of Bifunctionalized 1,3-Butadienes and Allenes.
• Authors of publication: Luo, Kai; Zhang, Ling; Ma, Jing; Sha, Qiang; Wu, Lei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 13
• Pages of publication: 6978 - 6985
• a: 9.2638 ± 0.0008 Å
• b: 10.2009 ± 0.0009 Å
• c: 14.8127 ± 0.0012 Å
• α: 72.639 ± 0.002°
• β: 83.77 ± 0.002°
• γ: 65.418 ± 0.002°
• Cell volume: 1214.73 ± 0.18 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: 0.1004
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No