Information card for entry 7159669

Structure parameters

• Chemical name: 4-(4-chlorophenyl)-2-(1-(4-chlorophenyl)-1-(2-hydroxyphenyl)ethyl)benzo[e][1,2]oxaphosphinine 2-oxide
• Formula: C28 H21 Cl2 O3 P
• Calculated formula: C28 H21 Cl2 O3 P
• SMILES: C1=C(c2ccccc2O[P@@]1(=O)[C@@](C)(c1c(cccc1)O)c1ccc(cc1)Cl)c1ccc(cc1)Cl.C1=C(c2ccccc2O[P@]1(=O)[C@](C)(c1c(cccc1)O)c1ccc(cc1)Cl)c1ccc(cc1)Cl
• Title of publication: Divergent synthesis of benzoxaphospholenes and phosphacoumarins via the reaction of 2-alkenylphenols with phosphorus(iii/v) chlorides
• Authors of publication: Tatarinov, Dmitry A.; Mikulenkova, Elina A.; Litvinov, Igor A.; Khayarov, Khasan R.; Mironov, Vladimir F.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 8
• Pages of publication: 1629 - 1633
• a: 11.4101 ± 0.0005 Å
• b: 18.7328 ± 0.0007 Å
• c: 11.606 ± 0.0004 Å
• α: 90°
• β: 108.346 ± 0.002°
• γ: 90°
• Cell volume: 2354.62 ± 0.16 ų
• Cell temperature: 162 ± 2 K
• Ambient diffraction temperature: 162 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.1086
• Weighted residual factors for significantly intense reflections: 0.2217
• Weighted residual factors for all reflections included in the refinement: 0.2281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No