Information card for entry 2213527

Structure parameters

• Chemical name: 6-Bromo-3-(4-chlorophenyl)-2-(4-methoxyphenyl)- 3,4-dihydro-1,3,2-benzoxazaphosphinine 2-sulfide
• Formula: C20 H16 Br Cl N O2 P S
• Calculated formula: C20 H16 Br Cl N O2 P S
• SMILES: Brc1cc2c(OP(=S)(N(c3ccc(Cl)cc3)C2)c2ccc(OC)cc2)cc1
• Title of publication: 6-Bromo-3-(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1,3,2-benzoxazaphosphinine 2-sulfide
• Authors of publication: Radha Krishna, J.; Krishnaiah, M.; Syam Prasad, G.; Suresh Reddy, C.; Vedavati G. Puranik.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2407 - o2409
• a: 8.7765 ± 0.001 Å
• b: 10.1549 ± 0.0012 Å
• c: 22.707 ± 0.003 Å
• α: 90°
• β: 95.885 ± 0.002°
• γ: 90°
• Cell volume: 2013.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes