Information card for entry 7159665

Structure parameters

• Chemical name: 2-hydroxy-3,3-dimethyl-3H-benzo[d][1,2]oxaphosphole 2-oxide
• Formula: C9 H13 O4 P
• Calculated formula: C9 H13 O4 P
• SMILES: C1(c2ccccc2O[P@]1(=O)O)(C)C.O
• 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: 6.4079 ± 0.0003 Å
• b: 6.8535 ± 0.0003 Å
• c: 22.6667 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 995.44 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No