Information card for entry 2205646

Structure parameters

• Chemical name: O,O'-Diisopropyl (4-methyl-7-cumarinyloxy)phosphonothioate
• Formula: C16 H21 O5 P S
• Calculated formula: C16 H21 O5 P S
• SMILES: S=P(Oc1ccc2c(cc(=O)oc2c1)C)(OC(C)C)OC(C)C
• Title of publication: <i>O,O</i>'-Diisopropyl (4-methyl-7-coumarinyloxy)phosphonothioate
• Authors of publication: Kruszynski, Rafal; Trzesowska, Agata; Majewski, Piotr; Skretowska, Sylwia; Marszalek, Hanna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1248 - o1250
• a: 14.0994 ± 0.0007 Å
• b: 9.5999 ± 0.0005 Å
• c: 28.0432 ± 0.0013 Å
• α: 90°
• β: 102.249 ± 0.004°
• γ: 90°
• Cell volume: 3709.3 ± 0.3 ų
• Cell temperature: 291 ± 0.5 K
• Ambient diffraction temperature: 291 ± 0.5 K
• Number of distinct elements: 5
• 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: 0.0687
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes