Information card for entry 7101910

Structure parameters

• Common name: N-(2-thiono-1,3,2-oxathiaphospholanyl)tryptophan methyl ester
• Chemical name: N-(2-thiono-1,3,2-oxathiaphospholanyl)tryptophan methyl ester
• Formula: C14 H17 N2 O3 P S2
• Calculated formula: C14 H17 N2 O3 P S2
• SMILES: [P@@]1(SCCO1)(=S)N[C@H](C(=O)OC)Cc1c[nH]c2ccccc12
• Title of publication: Stereochemistry of rHint1 hydrolase assisted cleavage of P-N bond in nucleoside 5'-O-phosphoramidothioates.
• Authors of publication: Krakowiak, Agnieszka; Kaczmarek, Renata; Baraniak, Janina; Wieczorek, Michał; Stec, Wojciech J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 21
• Pages of publication: 2163 - 2165
• a: 8.4537 ± 0.0006 Å
• b: 9.5906 ± 0.0007 Å
• c: 10.0814 ± 0.0008 Å
• α: 90°
• β: 104.847 ± 0.006°
• γ: 90°
• Cell volume: 790.07 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0205
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No