Information card for entry 7159664

Structure parameters

• Chemical name: 2-hydroxy-4-methylbenzo[e][1,2]oxaphosphinine 2-oxide
• Formula: C14 H10 Cl O3 P
• Calculated formula: C14 H10 Cl O3 P
• SMILES: C1=C(c2ccccc2O[P@]1(=O)O)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: 4.5378 ± 0.0003 Å
• b: 10.6153 ± 0.0007 Å
• c: 13.1018 ± 0.0009 Å
• α: 90°
• β: 91.716 ± 0.003°
• γ: 90°
• Cell volume: 630.83 ± 0.07 ų
• Cell temperature: 164 ± 2 K
• Ambient diffraction temperature: 164 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No