Information card for entry 2311234

Structure parameters

• Chemical name: 2-Nitrobenzyl methanesulfonate
• Formula: C8 H9 N O5 S
• Calculated formula: C8 H9 N O5 S
• SMILES: S(=O)(=O)(OCc1c(N(=O)=O)cccc1)C
• Title of publication: 2-Nitro-benzyl methane-sulfonate.
• Authors of publication: Anuradha, Venkatramu; Madan Kumar, S.; Siddaraju, B. P.; Lokanath, N. K.; Nagendra, P.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 5
• Pages of publication: o616
• a: 12.414 ± 0.003 Å
• b: 7.967 ± 0.002 Å
• c: 10.994 ± 0.003 Å
• α: 90°
• β: 112.235 ± 0.011°
• γ: 90°
• Cell volume: 1006.5 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0475
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No