Information card for entry 8101947

Structure parameters

• Chemical name: N-methoxy-N-methyl-2-[(4'-nitrophenyl)sulfinyl]propanamide
• Formula: C11 H14 N2 O5 S
• Calculated formula: C11 H14 N2 O5 S
• SMILES: S(=O)(c1ccc(N(=O)=O)cc1)C(C)C(=O)N(OC)C
• Title of publication: Crystal structure of N-methoxy-N-methyl-2-[(4'-nitrophenyl)sulfinyl] propanamide, C~11~H~14~N~2~O~5~S
• Authors of publication: Zukerman-Schpector, J.; Domingues, N. L. C.; Olivato, P. R.; Mondino, M. G.; Reis, A. K. C. A.; Rittner, R.; Lima, F. S.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 2
• Pages of publication: 161 - 162
• a: 7.4329 ± 0.0009 Å
• b: 23.631 ± 0.003 Å
• c: 7.9 ± 0.001 Å
• α: 90°
• β: 110.723 ± 0.008°
• γ: 90°
• Cell volume: 1297.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1347
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No