Information card for entry 2017030

Structure parameters

• Common name: 4-161 no.2
• Chemical name: (<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
• 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: 5.4509 ± 0.0003 Å
• b: 12.0987 ± 0.0006 Å
• c: 22.2882 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1469.88 ± 0.13 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: 0.0555
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes