Information card for entry 2021180

Structure parameters

• Chemical name: Ethyl (<i>S</i>)-<i>P</i>-(4-oxo-4<i>H</i>-benzo[4,5]thiazolo[3,2-<i>a</i>]pyrimidin-3-yl)-<i>N</i>-[(<i>R</i>)-1-phenylethyl]phosphonamidate
• Formula: C20 H20 N3 O3 P S
• Calculated formula: C20 H20 N3 O3 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: 16.4417 ± 0.0007 Å
• b: 5.1623 ± 0.0002 Å
• c: 23.7712 ± 0.0009 Å
• α: 90°
• β: 107.43 ± 0.004°
• γ: 90°
• Cell volume: 1924.99 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes