Information card for entry 2202223

Structure parameters

• Chemical name: 5-Ethyl-6-oxo-4-thioxo-1,3,2- oxazaphospholidino[3,2-a][1,3,2]benzodiazaphosphorine
• Formula: C11 H13 N2 O2 P S
• Calculated formula: C11 H13 N2 O2 P S
• SMILES: P12(=S)N(c3ccccc3C(=O)N1CC)CCO2
• Title of publication: 5-Ethyl-6-oxo-4-thioxo-1,3,2-oxazaphospholidino[3,2-<i>a</i>][1,3,2]benzodiazaphosphorine
• Authors of publication: Sheng-Lou Deng; Ru-Yu Chen; Xue-Bing Leng; Lin-Hong Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o285 - o287
• a: 6.9347 ± 0.0007 Å
• b: 9.9827 ± 0.001 Å
• c: 10.4868 ± 0.0011 Å
• α: 61.633 ± 0.002°
• β: 78.828 ± 0.002°
• γ: 83.139 ± 0.002°
• Cell volume: 626.38 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes