Information card for entry 4032543

Structure parameters

• Formula: C18 H15 N3 O7 S
• Calculated formula: C18 H15 N3 O7 S
• SMILES: S(=O)(=O)(Oc1cc(N(=O)=O)ccc1N(=O)=O)c1c2c(ccc1)c(N(C)C)ccc2
• 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: 13.0527 ± 0.0006 Å
• b: 11.2475 ± 0.0005 Å
• c: 13.2498 ± 0.0006 Å
• α: 90°
• β: 108.361 ± 0.005°
• γ: 90°
• Cell volume: 1846.18 ± 0.15 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: 0.0653
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No