Information card for entry 2206024

Structure parameters

• Chemical name: N-(2-nitrobenzenesulfonyl)-L-alanine methyl ester
• Formula: C10 H12 N2 O6 S
• Calculated formula: C10 H12 N2 O6 S
• SMILES: S(=O)(=O)(N[C@H](C(=O)OC)C)c1c(N(=O)=O)cccc1
• Title of publication: <i>N</i>-(2-Nitrobenzenesulfonyl)-<small>L</small>-alanine methyl ester
• Authors of publication: Laurent F. Bornaghi; Sally-Ann Poulsen; Peter C. Healy; Alan R. White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1665 - o1667
• a: 8.845 ± 0.003 Å
• b: 13.335 ± 0.005 Å
• c: 5.5203 ± 0.001 Å
• α: 90°
• β: 95.1 ± 0.02°
• γ: 90°
• Cell volume: 648.5 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0549
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes