Information card for entry 4023651

Structure parameters

• Formula: C13 H12 N2 O4
• Calculated formula: C13 H12 N2 O4
• SMILES: O(CC)C(=O)[C@H]1[C@@H]2c3c(nccc3)C=C[C@]12N(=O)=O.O(CC)C(=O)[C@@H]1[C@H]2c3c(nccc3)C=C[C@@]12N(=O)=O
• Title of publication: Selective Ortho Methylation of Nitroheteroaryls by Vicarious Nucleophilic Substitution
• Authors of publication: Michł Achmatowicz; Oliver R. Thiel; Gilles Gorins; Corinne Goldstein; Caroline Affouard; Randy Jensen; Robert D. Larsen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6793 - 6799
• a: 8.146 ± 0.0011 Å
• b: 10.3097 ± 0.0014 Å
• c: 14.933 ± 0.002 Å
• α: 72.039 ± 0.002°
• β: 85.665 ± 0.002°
• γ: 84.08 ± 0.002°
• Cell volume: 1185.4 ± 0.3 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No