Information card for entry 2011598

Structure parameters

• Chemical name: N-(2-nitrobenzenesulfonyl)-2-amino isobutyric acid
• Formula: C10 H12 N2 O6 S
• Calculated formula: C10 H12 N2 O6 S
• SMILES: S(=O)(=O)(NC(C(=O)O)(C)C)c1ccccc1N(=O)=O
• Title of publication: Two <i>N</i>-<i>ortho</i>-nitrobenzenesulfonyl α,α-disubstituted amino acid adducts
• Authors of publication: Hammarström, Lars G. J.; Zhang, Tao; Giraldés, José; McLaughlin, Mark L.; Billodeaux, Damon R.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: 1484 - 1486
• a: 11.665 ± 0.003 Å
• b: 10.614 ± 0.002 Å
• c: 11.121 ± 0.004 Å
• α: 90°
• β: 117.8 ± 0.02°
• γ: 90°
• Cell volume: 1218 ± 0.6 ų
• Cell temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No