Information card for entry 7159666

Structure parameters

• Chemical name: 2-(1-(2-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl)-4-(4-methoxyphenyl)benzo[e][1,2]oxaphosphinine 2-oxide
• Formula: C30 H27 O5 P
• Calculated formula: C30 H27 O5 P
• SMILES: C1=C(c2ccccc2O[P@]1(=O)[C@](C)(c1c(cccc1)O)c1ccc(cc1)OC)c1ccc(cc1)OC.C1=C(c2ccccc2O[P@@]1(=O)[C@@](C)(c1c(cccc1)O)c1ccc(cc1)OC)c1ccc(cc1)OC
• 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: 10.4785 ± 0.0005 Å
• b: 12.0901 ± 0.0006 Å
• c: 12.1355 ± 0.0006 Å
• α: 71.222 ± 0.002°
• β: 65.046 ± 0.002°
• γ: 64.73 ± 0.002°
• Cell volume: 1241.5 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No