Information card for entry 2219523

Structure parameters

• Chemical name: 6-Formyl-2-methoxy-3-nitrophenyl 4-toluenesulfonate
• Formula: C15 H13 N O7 S
• Calculated formula: C15 H13 N O7 S
• SMILES: c1(ccc(c(c1OS(=O)(=O)c1ccc(cc1)C)OC)N(=O)=O)C=O
• Title of publication: 6-Formyl-2-methoxy-3-nitrophenyl 4-toluenesulfonate
• Authors of publication: Ramachandran, G.; Suresh, R.; Sreedevi, S.; Kanakam, Charles C; Ramkumar, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o2046
• a: 8.1883 ± 0.0016 Å
• b: 9.5511 ± 0.0019 Å
• c: 10.53 ± 0.002 Å
• α: 86.022 ± 0.003°
• β: 87.294 ± 0.003°
• γ: 73.588 ± 0.003°
• Cell volume: 787.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes