Information card for entry 4032544

Structure parameters

• Formula: C18 H15 N3 O7 S
• Calculated formula: C18 H15 N3 O7 S
• SMILES: S(=O)(=O)(Oc1c(N(=O)=O)cccc1N(=O)=O)c1c2cccc(N(C)C)c2ccc1
• Title of publication: Modified Atomic Orbital Overlap: Molecular Level Proof of the Nucleophilic Cleavage Propensity of Dinitrophenol-Based Probes.
• Authors of publication: Venkateswarulu, Mangili; Kumar, Sunil; Ghosh, Subrata
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 9
• Pages of publication: 4713 - 4720
• a: 9.6002 ± 0.0003 Å
• b: 13.5064 ± 0.0006 Å
• c: 14.3807 ± 0.0007 Å
• α: 91.541 ± 0.004°
• β: 90.982 ± 0.003°
• γ: 93.835 ± 0.003°
• Cell volume: 1859.48 ± 0.14 ų
• Cell temperature: 293 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No