Information card for entry 2021181

Structure parameters

• Chemical name: Diethyl (4-isopropyl-2-oxo-3,4-dihydro-2<i>H</i>-benzo[4,5]thiazolo[3,2-<i>a</i>]pyrimidin-3-yl)phosphonate
• Formula: C18 H25 N2 O4 P S
• Calculated formula: C18 H25 N2 O4 P S
• Title of publication: Supramolecular architecture in azaheterocyclic phosphonates. III. Structures of an ethyl phosphonamidate and an ethyl phosphonate
• Authors of publication: Pietrzak, Anna; Modranka, Jakub; Wojciechowski, Jakub; Janecki, Tomasz; Wolf, Wojciech M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• a: 9.6275 ± 0.0004 Å
• b: 10.0903 ± 0.0005 Å
• c: 11.8585 ± 0.0006 Å
• α: 65.779 ± 0.005°
• β: 67.462 ± 0.005°
• γ: 74.329 ± 0.004°
• Cell volume: 961.59 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes