Information card for entry 2012147

Structure parameters

• Chemical name: 6-methyl-2-methoxy-3-[1(2-hydroxyethylamine)ethylidene]-2,3-dihydro-2,4-dioxo- 2λ^5^-benzo[e][1,2]oxaphosphinane
• Formula: C14 H18 N O5 P
• Calculated formula: C14 H18 N O5 P
• SMILES: O1[P@](=O)(OC)C(C(=O)c2cc(C)ccc12)=C(NCCO)C
• Title of publication: Investigations on benz[1,2]oxaphosphinane derivatives
• Authors of publication: Małecka, Magdalena; Budzisz, Elżbieta
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 929 - 931
• a: 11.071 ± 0.001 Å
• b: 16.19 ± 0.002 Å
• c: 8.49 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1521.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.041
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes