Information card for entry 2205122

Structure parameters

• Chemical name: N-(2-Nitrophenylsulfonyl)glycine methyl ester
• Formula: C9 H10 N2 O6 S
• Calculated formula: C9 H10 N2 O6 S
• SMILES: S(=O)(=O)(NCC(=O)OC)c1c(N(=O)=O)cccc1
• Title of publication: <i>N</i>-(2-Nitrophenylsulfonyl)glycine 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: 2
• Pages of publication: o323 - o325
• a: 19.805 ± 0.003 Å
• b: 7.988 ± 0.002 Å
• c: 7.369 ± 0.002 Å
• α: 90°
• β: 98.18 ± 0.02°
• γ: 90°
• Cell volume: 1153.9 ± 0.5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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 all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes