Information card for entry 2017029

Structure parameters

• Common name: 175-25 no.1
• Chemical name: (<i>R</i>~C~,<i>S</i>~P~)-<i>S</i>-methyl <i>P</i>-(3-azidopropyl)-\ <i>N</i>-[(1<i>R</i>)-1-phenylethyl]phosphonamidothioate
• Formula: C12 H19 N4 O P S
• Calculated formula: C12 H19 N4 O P S
• SMILES: N#N=NCCC[P@](=O)(SC)N[C@H](C)c1ccccc1
• Title of publication: Diastereomers (<i>R</i>~C~,<i>S</i>~P~)- and (<i>R</i>~C~,<i>R</i>~P~)-<i>S</i>-methyl <i>P</i>-(3-azidopropyl)-<i>N</i>-[(1<i>R</i>)-1-phenylethyl]phosphonamidothioate
• Authors of publication: Guo, Lilu; Thompson, Charles M.; Twamley, Brendan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o179 - o182
• a: 5.1896 ± 0.0002 Å
• b: 12.1755 ± 0.0004 Å
• c: 23.6534 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1494.56 ± 0.09 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.0286
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes