Information card for entry 4024910

Structure parameters

• Formula: C15 H14 N4 O4
• Calculated formula: C15 H14 N4 O4
• SMILES: O=N(=O)c1ccc(N/N=C/Cc2ccc(cc2)C)c(N(=O)=O)c1
• Title of publication: Halonium Ion-Assisted Deiodination of Styrene-Based Vicinal Iodohydrins Followed by Rearrangement through Phenyl Migration
• Authors of publication: Manoj K. Agrawal; Pushpito K. Ghosh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7947 - 7950
• a: 12.404 ± 0.002 Å
• b: 6.0569 ± 0.001 Å
• c: 19.995 ± 0.003 Å
• α: 90°
• β: 96.491 ± 0.003°
• γ: 90°
• Cell volume: 1492.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1072
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No