Information card for entry 2017691

Structure parameters

• Chemical name: ethyl 3-[1-(5,5-dimethyl-2-oxo-1,3,2-dioxaphosphorin-2-yl)propan-2-ylidene]carbazate
• Formula: C11 H21 N2 O5 P
• Calculated formula: C11 H21 N2 O5 P
• SMILES: P1(=O)(OCC(CO1)(C)C)CC(=N\NC(=O)OCC)/C
• Title of publication: Ethyl 3-[1-(5,5-dimethyl-2-oxo-1,3,2-dioxaphosphorin-2-yl)propan-2-ylidene]carbazate: a combined X-ray and density functional theory (DFT) study
• Authors of publication: Arfaoui, Youssef; Kouass, Salah; Salah, Nesrine; Ben Akacha, Azaiez; Guesmi, Abderrahmen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o353 - o355
• a: 7.235 ± 0.002 Å
• b: 10.823 ± 0.004 Å
• c: 9.545 ± 0.003 Å
• α: 90°
• β: 98.78 ± 0.02°
• γ: 90°
• Cell volume: 738.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0306
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes