Information card for entry 4032541

Structure parameters

• Formula: C18 H15 N3 O7 S
• Calculated formula: C18 H15 N3 O7 S
• SMILES: S(=O)(=O)(Oc1c(N(=O)=O)c(N(=O)=O)ccc1)c1c2c(c(N(C)C)ccc2)ccc1
• 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: 13.748 ± 0.003 Å
• b: 12.1123 ± 0.0006 Å
• c: 18.9 ± 0.004 Å
• α: 90°
• β: 142.47 ± 0.04°
• γ: 90°
• Cell volume: 1917.2 ± 1.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No