Information card for entry 2213333

Structure parameters

• Chemical name: <i>N</i>^5^-Ethyl-<i>N</i>^2^-(2-nitrophenylsulfonyl)glutamine
• Formula: C13 H17 N3 O7 S
• Calculated formula: C13 H17 N3 O7 S
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)CCC(=O)NCC)c1c(N(=O)=O)cccc1
• Title of publication: (<i>S</i>)-<i>N</i>^5^-Ethyl-<i>N</i>^2^-(2-nitrophenylsulfonyl)glutamine
• Authors of publication: Jian-Guo Wang; Wen-Ming Li; Zheng-Ming Li; Hai-Bin Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2668 - o2669
• a: 6.7756 ± 0.001 Å
• b: 7.4223 ± 0.0011 Å
• c: 15.848 ± 0.002 Å
• α: 90°
• β: 91.901 ± 0.002°
• γ: 90°
• Cell volume: 796.57 ± 0.19 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes