Information card for entry 4024911

Structure parameters

• Formula: C15 H14 N4 O4
• Calculated formula: C15 H14 N4 O4
• SMILES: N(=C(/Cc1ccccc1)C)\Nc1ccc(N(=O)=O)cc1N(=O)=O
• 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: 16.1007 ± 0.0018 Å
• b: 4.9477 ± 0.0005 Å
• c: 19.26 ± 0.002 Å
• α: 90°
• β: 103.527 ± 0.002°
• γ: 90°
• Cell volume: 1491.7 ± 0.3 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: 0.1336
• Residual factor for significantly intense reflections: 0.1092
• Weighted residual factors for significantly intense reflections: 0.2106
• Weighted residual factors for all reflections included in the refinement: 0.2217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.277
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No