Information card for entry 2223891

Structure parameters

• Chemical name: 6-Bromo-2-(4-nitrophenoxy)-3-(1-phenylethyl)-3,4-dihydro-1,3,2- benzoxazaphosphinine 2-oxide
• Formula: C21 H18 Br N2 O5 P
• Calculated formula: C21 H18 Br N2 O5 P
• SMILES: Brc1cc2CN(P(=O)(Oc2cc1)Oc1ccc(cc1)N(=O)=O)C(c1ccccc1)C
• Title of publication: 6-Bromo-2-(4-nitrophenoxy)-3-(1-phenylethyl)-3,4-dihydro-1,3,2-benzoxazaphosphinine 2-oxide
• Authors of publication: Surendra Babu, V. H. H.; Krishnaiah, M.; Srinivasulu, K.; Raju, C. Naga; Sreedhar, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2700 - o2701
• a: 6.9038 ± 0.0006 Å
• b: 12.0229 ± 0.0011 Å
• c: 14.0667 ± 0.0013 Å
• α: 111.154 ± 0.001°
• β: 97.905 ± 0.002°
• γ: 104.359 ± 0.002°
• Cell volume: 1021.05 ± 0.16 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes